8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide

C54H62N6O6S2+2 — CID 89202325

About 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide

8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide (PubChem CID 89202325) has the molecular formula C54H62N6O6S2+2 and a molecular weight of 955.26 g/mol. Its IUPAC name is 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide.

Molecular Properties

• Compound Name: 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide
• PubChem CID: 89202325
• Molecular Formula: C54H62N6O6S2+2
• Molecular Weight: 955.26 g/mol
• Exact Mass: 954.42
• IUPAC Name: 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide
• SMILES: CC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(CCO)CCO)cc5)cc[n+]3-4)ccc2-[n+]2ccc(-c3ccc(N(CCO)CCO)cc3)cc21
• InChI: InChI=1S/C54H60N6O6S2/c1-53(2)45-33-41(9-15-47(45)59-21-17-39(35-49(53)59)37-5-11-43(12-6-37)57(23-27-61)24-28-62)51(65)55-19-31-67-68-32-20-56-52(66)42-10-16-48-46(34-42)54(3,4)50-36-40(18-22-60(48)50)38-7-13-44(14-8-38)58(25-29-63)26-30-64/h5-18,21-22,33-36,61-64H,19-20,23-32H2,1-4H3/p+2
• InChIKey: YCJUVNICLLRRGP-UHFFFAOYSA-P
• XLogP: 5.98
• TPSA: 153.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.26
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide?

The IUPAC name of 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide (CID 89202325) is 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide.

What is the SMILES notation for 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide?

The canonical SMILES for 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide is CC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(CCO)CCO)cc5)cc[n+]3-4)ccc2-[n+]2ccc(-c3ccc(N(CCO)CCO)cc3)cc21.

What is the InChIKey of 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide?

The InChIKey is YCJUVNICLLRRGP-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H60N6O6S2/c1-53(2)45-33-41(9-15-47(45)59-21-17-39(35-49(53)59)37-5-11-43(12-6-37)57(23-27-61)24-28-62)51(65)55-19-31-67-68-32-20-56-52(66)42-10-16-48-46(34-42)54(3,4)50-36-40(18-22-60(48)50)38-7-13-44(14-8-38)58(25-29-63)26-30-64/h5-18,21-22,33-36,61-64H,19-20,23-32H2,1-4H3/p+2.

What are the key properties of 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide?

8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide has a molecular weight of 955.26 g/mol, XLogP of 5.98, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[bis(2-hydroxyethyl)amino]phenyl]-N-[2-[2-[[8-[4-[bis(2-hydroxyethyl)amino]phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide is sourced from PubChem (CID 89202325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).