Tertia-pin (reduced)

Base Information

• Chemical Name: Tertia-pin (reduced)
• CAS No.: 58694-52-3
• Molecular Formula: C106H180N34O23S5
• Molecular Weight: 2459.1
• DSSTox Substance ID: DTXSID10897241
• Mol file: 58694-52-3.mol

Synonyms:tertiapin;tertiapin-Q

Chemical Property of Tertia-pin (reduced)

Chemical Property:

• PSA: 1119.45000
• LogP: 6.68740
• XLogP3: -4.2
• Hydrogen Bond Donor Count: 36
• Hydrogen Bond Acceptor Count: 35
• Rotatable Bond Count: 84
• Exact Mass: 2458.2597688
• Heavy Atom Count: 168
• Complexity: 5060

Purity/Quality:

99%+, ^*data from raw suppliers

TERTIAPIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(C(CC)CC)C(=O)N1CCCC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CCSC)C(=O)NC(CS)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NCC(=O)NC(CCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(C)N
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(CC)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCSC)C(=O)NC(CS)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N