N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide

C28H39N4O4S2+ — CID 123522224

About N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide

N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide (PubChem CID 123522224) has the molecular formula C28H39N4O4S2+ and a molecular weight of 559.78 g/mol. Its IUPAC name is N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide
• PubChem CID: 123522224
• Molecular Formula: C28H39N4O4S2+
• Molecular Weight: 559.78 g/mol
• Exact Mass: 559.24
• IUPAC Name: N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide
• SMILES: O=C(CCC[n+]1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1)NCCCNC(=O)C1CSSC1
• InChI: InChI=1S/C28H38N4O4S2/c33-19-17-32(18-20-34)26-8-6-23(7-9-26)4-5-24-10-15-31(16-11-24)14-1-3-27(35)29-12-2-13-30-28(36)25-21-37-38-22-25/h4-11,15-16,25,33-34H,1-3,12-14,17-22H2,(H-,29,30,35,36)/p+1
• InChIKey: UBJSNMFOFOXDRX-UHFFFAOYSA-O
• XLogP: 2.35
• TPSA: 105.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.78
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide?

The IUPAC name of N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide (CID 123522224) is N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide.

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

The canonical SMILES for N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide is O=C(CCC[n+]1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1)NCCCNC(=O)C1CSSC1.

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

The InChIKey is UBJSNMFOFOXDRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H38N4O4S2/c33-19-17-32(18-20-34)26-8-6-23(7-9-26)4-5-24-10-15-31(16-11-24)14-1-3-27(35)29-12-2-13-30-28(36)25-21-37-38-22-25/h4-11,15-16,25,33-34H,1-3,12-14,17-22H2,(H-,29,30,35,36)/p+1.

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

N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide has a molecular weight of 559.78 g/mol, XLogP of 2.35, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide is sourced from PubChem (CID 123522224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).