1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide

C20H28N4O2+2 — CID 101399160

IUPAC1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](CCCCCCCC[n+]2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C20H26N4O2/c21-19(25)17-7-13-23(14-8-17)11-5-3-1-2-4-6-12-24-15-9-18(10-16-24)20(22)26/h7-10,13-16H,1-6,11-12H2,(H2-2,21,22,25,26)/p+2
InChIKeyVNPAJCVANRAVCB-UHFFFAOYSA-P
MW356.47 g/mol
LogP1.50
Rot. Bonds11

About 1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide

1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide (PubChem CID 101399160) has the molecular formula C20H28N4O2+2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide
PubChem CID101399160
Molecular FormulaC20H28N4O2+2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](CCCCCCCC[n+]2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C20H26N4O2/c21-19(25)17-7-13-23(14-8-17)11-5-3-1-2-4-6-12-24-15-9-18(10-16-24)20(22)26/h7-10,13-16H,1-6,11-12H2,(H2-2,21,22,25,26)/p+2
InChIKeyVNPAJCVANRAVCB-UHFFFAOYSA-P
XLogP1.50
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.50
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 1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide (CID 101399160) is 1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide is NC(=O)c1cc[n+](CCCCCCCC[n+]2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide?
The InChIKey is VNPAJCVANRAVCB-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26N4O2/c21-19(25)17-7-13-23(14-8-17)11-5-3-1-2-4-6-12-24-15-9-18(10-16-24)20(22)26/h7-10,13-16H,1-6,11-12H2,(H2-2,21,22,25,26)/p+2.
What are the key properties of 1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide?
1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 1.50, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 101399160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).