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115970-66-6

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Basic Information
CAS No.: 115970-66-6
Name: 3,3-DIMETHYL-2-[2-[-CHLORO-3-[2-[1,3-DIHYDRO-3,3-DIMETHYL-1-(4-SULFOBUTYL)-2H-INDOL 2-YLIDENE]-ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-1-(4-SULFOBUTYL)-3H-INDOLIUM HYDROXIDE, INNER SALT, MONOSODIUM SALT
Molecular Structure:
Molecular Structure of 115970-66-6 (3,3-DIMETHYL-2-[2-[-CHLORO-3-[2-[1,3-DIHYDRO-3,3-DIMETHYL-1-(4-SULFOBUTYL)-2H-INDOL 2-YLIDENE]-ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-1-(4-SULFOBUTYL)-3H-INDOLIUM HYDROXIDE, INNER SALT, MONOSODIUM SALT)
Formula: C38H46ClN2O6S2.Na
Molecular Weight: 749.35
Synonyms: IR 783;3H-Indolium,2-[2-[2-chloro-3-[[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-,inner salt, sodium salt (9CI);ADS 780WS;
Melting Point: 209-212 °C(lit.)
PSA: 137.41000
LogP: 9.74010
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Specification

The 2-[2-[2-Chloro-3-[2-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium inner salt sodium salt is an organic compound with the formula C38H46ClN2O6S2.Na. The systematic name of this chemical is sodium 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indolin-2-ylidene]ethylidene]cyclohexen-1-yl]vinyl]-3,3-dimethyl-indol-1-ium-1-yl]butane-1-sulfonate. With the CAS registry number 115970-66-6, it is also named as 3H-Indolium, 2-[2-[2-chloro-3-[[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt, sodium salt (9CI). Besides, it should be stored in a closed cool and dry place.

Physical properties about 2-[2-[2-Chloro-3-[2-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium inner salt sodium salt are: (1)#H bond acceptors: 8; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 13; (4)Polar Surface Area: 137.41 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1(c2ccccc2[N+](=C1C=CC3=C(C(=CC=C4C(c5ccccc5N4CCCCS(=O)(=O)[O-])(C)C)CCC3)Cl)CCCCS(=O)(=O)[O-])C.[Na+]
(2)InChI: InChI=1/C38H47ClN2O6S2.Na/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48(42,43)44)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(45,46)47;/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45,46,47);/q;+1/p-1
(3)InChIKey: QQIQAVJARACLHE-REWHXWOFAG
(4)Std. InChI: InChI=1S/C38H47ClN2O6S2.Na/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48(42,43)44)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(45,46)47;/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45,46,47);/q;+1/p-1
(5)Std. InChIKey: QQIQAVJARACLHE-UHFFFAOYSA-M