1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide

C34H41N8O12+3 — CID 171990205

About 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide

1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide (PubChem CID 171990205) has the molecular formula C34H41N8O12+3 and a molecular weight of 753.75 g/mol. Its IUPAC name is 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide.

Molecular Properties

• Compound Name: 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide
• PubChem CID: 171990205
• Molecular Formula: C34H41N8O12+3
• Molecular Weight: 753.75 g/mol
• Exact Mass: 753.28
• IUPAC Name: 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide
• SMILES: O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)C1=[N+](O)C(=O)CC=C1)C(=O)C1=[N+](O)C(=O)CC=C1)C1=[N+](O)C(=O)CC=C1
• InChI: InChI=1S/C34H39N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-13,51H,1-2,7-8,14-22H2,(H3-2,35,36,47,48,49,50,52,53,54)/q+1/p+2
• InChIKey: JFMLAUVRFIQJKQ-UHFFFAOYSA-P
• XLogP: -1.86
• TPSA: 261.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.75
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?

The IUPAC name of 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide (CID 171990205) is 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide.

What is the SMILES notation for 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?

The canonical SMILES for 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide is O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)C1=[N+](O)C(=O)CC=C1)C(=O)C1=[N+](O)C(=O)CC=C1)C1=[N+](O)C(=O)CC=C1.

What is the InChIKey of 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?

The InChIKey is JFMLAUVRFIQJKQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H39N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-13,51H,1-2,7-8,14-22H2,(H3-2,35,36,47,48,49,50,52,53,54)/q+1/p+2.

What are the key properties of 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?

1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide has a molecular weight of 753.75 g/mol, XLogP of -1.86, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[4-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 171990205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).