1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide

C55H66N9O7+ — CID 20652860

About 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide

1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide (PubChem CID 20652860) has the molecular formula C55H66N9O7+ and a molecular weight of 965.19 g/mol. Its IUPAC name is 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide
• PubChem CID: 20652860
• Molecular Formula: C55H66N9O7+
• Molecular Weight: 965.19 g/mol
• Exact Mass: 964.51
• IUPAC Name: 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide
• SMILES: CCCCOc1ccc(NC(=O)Nc2ccc(NNC(=O)C[n+]3cccc(C(=O)NCCCCCCNOCc4cccc(-c5ccc(NC(=O)Nc6ccc(OCCCC)cc6)cc5)c4)c3)cc2)cc1
• InChI: InChI=1S/C55H65N9O7/c1-3-5-35-69-50-28-24-47(25-29-50)60-54(67)58-45-18-16-42(17-19-45)43-14-11-13-41(37-43)40-71-57-33-10-8-7-9-32-56-53(66)44-15-12-34-64(38-44)39-52(65)63-62-49-22-20-46(21-23-49)59-55(68)61-48-26-30-51(31-27-48)70-36-6-4-2/h11-31,34,37-38,57,62H,3-10,32-33,35-36,39-40H2,1-2H3,(H5-,56,58,59,60,61,63,65,66,67,68)/p+1
• InChIKey: OIABBJFVPMWGFV-UHFFFAOYSA-O
• XLogP: 10.44
• TPSA: 196.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.19
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide?

The IUPAC name of 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide (CID 20652860) is 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide?

The canonical SMILES for 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide is CCCCOc1ccc(NC(=O)Nc2ccc(NNC(=O)C[n+]3cccc(C(=O)NCCCCCCNOCc4cccc(-c5ccc(NC(=O)Nc6ccc(OCCCC)cc6)cc5)c4)c3)cc2)cc1.

What is the InChIKey of 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide?

The InChIKey is OIABBJFVPMWGFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H65N9O7/c1-3-5-35-69-50-28-24-47(25-29-50)60-54(67)58-45-18-16-42(17-19-45)43-14-11-13-41(37-43)40-71-57-33-10-8-7-9-32-56-53(66)44-15-12-34-64(38-44)39-52(65)63-62-49-22-20-46(21-23-49)59-55(68)61-48-26-30-51(31-27-48)70-36-6-4-2/h11-31,34,37-38,57,62H,3-10,32-33,35-36,39-40H2,1-2H3,(H5-,56,58,59,60,61,63,65,66,67,68)/p+1.

What are the key properties of 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide?

1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide has a molecular weight of 965.19 g/mol, XLogP of 10.44, 28 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 20652860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).