N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide

C36H44Br2N4O2 — CID 44586354

IUPACN-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
SMILESCc1ccc(NC(=O)c2cc[n+](CCCCCCCCCC[n+]3ccc(C(=O)Nc4ccc(C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C36H42N4O2.2BrH/c1-29-11-15-33(16-12-29)37-35(41)31-19-25-39(26-20-31)23-9-7-5-3-4-6-8-10-24-40-27-21-32(22-28-40)36(42)38-34-17-13-30(2)14-18-34;;/h11-22,25-28H,3-10,23-24H2,1-2H3;2*1H
InChIKeyTYWYGICYLAIXCY-UHFFFAOYSA-N
MW724.58 g/mol
LogP1.21
Rot. Bonds15

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

N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide (PubChem CID 44586354) has the molecular formula C36H44Br2N4O2 and a molecular weight of 724.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide.

Molecular Properties

Compound NameN-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
PubChem CID44586354
Molecular FormulaC36H44Br2N4O2
Molecular Weight724.58 g/mol
Exact Mass722.18
IUPAC NameN-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
SMILESCc1ccc(NC(=O)c2cc[n+](CCCCCCCCCC[n+]3ccc(C(=O)Nc4ccc(C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C36H42N4O2.2BrH/c1-29-11-15-33(16-12-29)37-35(41)31-19-25-39(26-20-31)23-9-7-5-3-4-6-8-10-24-40-27-21-32(22-28-40)36(42)38-34-17-13-30(2)14-18-34;;/h11-22,25-28H,3-10,23-24H2,1-2H3;2*1H
InChIKeyTYWYGICYLAIXCY-UHFFFAOYSA-N
XLogP1.21
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.58
LogP ≤ 51.21
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-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The IUPAC name of N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide (CID 44586354) is N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide.
What is the SMILES notation for N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The canonical SMILES for N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide is Cc1ccc(NC(=O)c2cc[n+](CCCCCCCCCC[n+]3ccc(C(=O)Nc4ccc(C)cc4)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The InChIKey is TYWYGICYLAIXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O2.2BrH/c1-29-11-15-33(16-12-29)37-35(41)31-19-25-39(26-20-31)23-9-7-5-3-4-6-8-10-24-40-27-21-32(22-28-40)36(42)38-34-17-13-30(2)14-18-34;;/h11-22,25-28H,3-10,23-24H2,1-2H3;2*1H.
What are the key properties of N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide has a molecular weight of 724.58 g/mol, XLogP of 1.21, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide is sourced from PubChem (CID 44586354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).