N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide

C27H38N3O3S2+ — CID 88945264

About N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide

N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide (PubChem CID 88945264) has the molecular formula C27H38N3O3S2+ and a molecular weight of 516.75 g/mol. Its IUPAC name is N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide
• PubChem CID: 88945264
• Molecular Formula: C27H38N3O3S2+
• Molecular Weight: 516.75 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide
• SMILES: CC(O)CN(CC(C)O)c1ccc(/C=C/c2cccc[n+]2CCCNC(=O)C2(C)CSSC2)cc1
• InChI: InChI=1S/C27H37N3O3S2/c1-21(31)17-30(18-22(2)32)25-12-9-23(10-13-25)8-11-24-7-4-5-15-29(24)16-6-14-28-26(33)27(3)19-34-35-20-27/h4-5,7-13,15,21-22,31-32H,6,14,16-20H2,1-3H3/p+1
• InChIKey: CBYDTJWMXIFECE-UHFFFAOYSA-O
• XLogP: 3.62
• TPSA: 76.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.75
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide?

The IUPAC name of N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide (CID 88945264) is N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide.

What is the SMILES notation for N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide?

The canonical SMILES for N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide is CC(O)CN(CC(C)O)c1ccc(/C=C/c2cccc[n+]2CCCNC(=O)C2(C)CSSC2)cc1.

What is the InChIKey of N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide?

The InChIKey is CBYDTJWMXIFECE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H37N3O3S2/c1-21(31)17-30(18-22(2)32)25-12-9-23(10-13-25)8-11-24-7-4-5-15-29(24)16-6-14-28-26(33)27(3)19-34-35-20-27/h4-5,7-13,15,21-22,31-32H,6,14,16-20H2,1-3H3/p+1.

What are the key properties of N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide?

N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide has a molecular weight of 516.75 g/mol, XLogP of 3.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide is sourced from PubChem (CID 88945264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).