2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide

C28H35N7O3S+2 — CID 59538282

About 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide

2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide (PubChem CID 59538282) has the molecular formula C28H35N7O3S+2 and a molecular weight of 549.70 g/mol. Its IUPAC name is 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide
• PubChem CID: 59538282
• Molecular Formula: C28H35N7O3S+2
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.25
• IUPAC Name: 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide
• SMILES: Cn1cc[n+](C)c1SCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21
• InChI: InChI=1S/C28H34N7O3S/c1-32-14-15-33(2)28(32)39-20-12-29-27(38)21-35-13-11-25(24-5-3-4-6-26(24)35)31-30-22-7-9-23(10-8-22)34(16-18-36)17-19-37/h3-11,13-15,36-37H,12,16-21H2,1-2H3/q+1/p+1
• InChIKey: XHVWHACJNPIUDE-UHFFFAOYSA-O
• XLogP: 2.41
• TPSA: 110.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide?

The IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide (CID 59538282) is 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide.

What is the SMILES notation for 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide?

The canonical SMILES for 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide is Cn1cc[n+](C)c1SCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.

What is the InChIKey of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide?

The InChIKey is XHVWHACJNPIUDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34N7O3S/c1-32-14-15-33(2)28(32)39-20-12-29-27(38)21-35-13-11-25(24-5-3-4-6-26(24)35)31-30-22-7-9-23(10-8-22)34(16-18-36)17-19-37/h3-11,13-15,36-37H,12,16-21H2,1-2H3/q+1/p+1.

What are the key properties of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide?

2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide has a molecular weight of 549.70 g/mol, XLogP of 2.41, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide is sourced from PubChem (CID 59538282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).