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

C29H34N6O3S+2 — CID 59538283

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

2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide (PubChem CID 59538283) has the molecular formula C29H34N6O3S+2 and a molecular weight of 546.70 g/mol. Its IUPAC name is 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide
• PubChem CID: 59538283
• Molecular Formula: C29H34N6O3S+2
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.24
• IUPAC Name: 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide
• SMILES: C[n+]1ccccc1SCCNC(=O)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21
• InChI: InChI=1S/C29H33N6O3S/c1-33-16-5-4-8-29(33)39-21-15-30-28(38)22-35-26-7-3-2-6-23(26)9-14-27(35)32-31-24-10-12-25(13-11-24)34(17-19-36)18-20-37/h2-14,16,36-37H,15,17-22H2,1H3/q+1/p+1
• InChIKey: VPFLEMAMMCXDAE-UHFFFAOYSA-O
• XLogP: 3.07
• TPSA: 105.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide?

The IUPAC name of 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide (CID 59538283) is 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide.

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

The canonical SMILES for 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide is C[n+]1ccccc1SCCNC(=O)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21.

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

The InChIKey is VPFLEMAMMCXDAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33N6O3S/c1-33-16-5-4-8-29(33)39-21-15-30-28(38)22-35-26-7-3-2-6-23(26)9-14-27(35)32-31-24-10-12-25(13-11-24)34(17-19-36)18-20-37/h2-14,16,36-37H,15,17-22H2,1H3/q+1/p+1.

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

2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide has a molecular weight of 546.70 g/mol, XLogP of 3.07, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide is sourced from PubChem (CID 59538283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).