N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide

C32H52Br2N4O2 — CID 24964461

IUPACN-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide
SMILESCCCCNC(=O)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(=O)NCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C32H50N4O2.2BrH/c1-3-5-21-33-31(37)29-17-25-35(26-18-29)23-15-13-11-9-7-8-10-12-14-16-24-36-27-19-30(20-28-36)32(38)34-22-6-4-2;;/h17-20,25-28H,3-16,21-24H2,1-2H3;2*1H
InChIKeyDQKDTGRMDNTZTD-UHFFFAOYSA-N
MW684.60 g/mol
LogP-0.07
Rot. Bonds21

About N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide

N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide (PubChem CID 24964461) has the molecular formula C32H52Br2N4O2 and a molecular weight of 684.60 g/mol. Its IUPAC name is N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide.

Molecular Properties

Compound NameN-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide
PubChem CID24964461
Molecular FormulaC32H52Br2N4O2
Molecular Weight684.60 g/mol
Exact Mass682.25
IUPAC NameN-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide
SMILESCCCCNC(=O)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(=O)NCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C32H50N4O2.2BrH/c1-3-5-21-33-31(37)29-17-25-35(26-18-29)23-15-13-11-9-7-8-10-12-14-16-24-36-27-19-30(20-28-36)32(38)34-22-6-4-2;;/h17-20,25-28H,3-16,21-24H2,1-2H3;2*1H
InChIKeyDQKDTGRMDNTZTD-UHFFFAOYSA-N
XLogP-0.07
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.60
LogP ≤ 5-0.07
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-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide?
The IUPAC name of N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide (CID 24964461) is N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide.
What is the SMILES notation for N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide?
The canonical SMILES for N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide is CCCCNC(=O)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(=O)NCCCC)cc2)cc1.[Br-].[Br-].
What is the InChIKey of N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide?
The InChIKey is DQKDTGRMDNTZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O2.2BrH/c1-3-5-21-33-31(37)29-17-25-35(26-18-29)23-15-13-11-9-7-8-10-12-14-16-24-36-27-19-30(20-28-36)32(38)34-22-6-4-2;;/h17-20,25-28H,3-16,21-24H2,1-2H3;2*1H.
What are the key properties of N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide?
N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide has a molecular weight of 684.60 g/mol, XLogP of -0.07, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[12-[4-(butylcarbamoyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-carboxamide dibromide is sourced from PubChem (CID 24964461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).