N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide

C34H40Br2N4O2 — CID 44586353

IUPACN-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
SMILESO=C(Nc1ccccc1)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)Nc3ccccc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C34H38N4O2.2BrH/c39-33(35-31-15-9-7-10-16-31)29-19-25-37(26-20-29)23-13-5-3-1-2-4-6-14-24-38-27-21-30(22-28-38)34(40)36-32-17-11-8-12-18-32;;/h7-12,15-22,25-28H,1-6,13-14,23-24H2;2*1H
InChIKeyQVYVLSNFLJNVMV-UHFFFAOYSA-N
MW696.53 g/mol
LogP0.60
Rot. Bonds15

About N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide

N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide (PubChem CID 44586353) has the molecular formula C34H40Br2N4O2 and a molecular weight of 696.53 g/mol. Its IUPAC name is N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide.

Molecular Properties

Compound NameN-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
PubChem CID44586353
Molecular FormulaC34H40Br2N4O2
Molecular Weight696.53 g/mol
Exact Mass694.15
IUPAC NameN-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
SMILESO=C(Nc1ccccc1)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)Nc3ccccc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C34H38N4O2.2BrH/c39-33(35-31-15-9-7-10-16-31)29-19-25-37(26-20-29)23-13-5-3-1-2-4-6-14-24-38-27-21-30(22-28-38)34(40)36-32-17-11-8-12-18-32;;/h7-12,15-22,25-28H,1-6,13-14,23-24H2;2*1H
InChIKeyQVYVLSNFLJNVMV-UHFFFAOYSA-N
XLogP0.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.53
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The IUPAC name of N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide (CID 44586353) is N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide.
What is the SMILES notation for N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The canonical SMILES for N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide is O=C(Nc1ccccc1)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)Nc3ccccc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The InChIKey is QVYVLSNFLJNVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O2.2BrH/c39-33(35-31-15-9-7-10-16-31)29-19-25-37(26-20-29)23-13-5-3-1-2-4-6-14-24-38-27-21-30(22-28-38)34(40)36-32-17-11-8-12-18-32;;/h7-12,15-22,25-28H,1-6,13-14,23-24H2;2*1H.
What are the key properties of N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide has a molecular weight of 696.53 g/mol, XLogP of 0.60, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1-[10-[4-(phenylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide is sourced from PubChem (CID 44586353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).