1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide

C18H24N4O2+2 — CID 3095357

IUPAC1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CCCCCC[n+]2cccc(C(N)=O)c2)c1
InChIInChI=1S/C18H22N4O2/c19-17(23)15-7-5-11-21(13-15)9-3-1-2-4-10-22-12-6-8-16(14-22)18(20)24/h5-8,11-14H,1-4,9-10H2,(H2-2,19,20,23,24)/p+2
InChIKeyKFLRGLMBHNEYHU-UHFFFAOYSA-P
MW328.42 g/mol
LogP0.72
Rot. Bonds9

About 1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide

1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide (PubChem CID 3095357) has the molecular formula C18H24N4O2+2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide
PubChem CID3095357
Molecular FormulaC18H24N4O2+2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CCCCCC[n+]2cccc(C(N)=O)c2)c1
InChIInChI=1S/C18H22N4O2/c19-17(23)15-7-5-11-21(13-15)9-3-1-2-4-10-22-12-6-8-16(14-22)18(20)24/h5-8,11-14H,1-4,9-10H2,(H2-2,19,20,23,24)/p+2
InChIKeyKFLRGLMBHNEYHU-UHFFFAOYSA-P
XLogP0.72
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.72
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-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide (CID 3095357) is 1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+](CCCCCC[n+]2cccc(C(N)=O)c2)c1.
What is the InChIKey of 1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide?
The InChIKey is KFLRGLMBHNEYHU-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H22N4O2/c19-17(23)15-7-5-11-21(13-15)9-3-1-2-4-10-22-12-6-8-16(14-22)18(20)24/h5-8,11-14H,1-4,9-10H2,(H2-2,19,20,23,24)/p+2.
What are the key properties of 1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide?
1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-carbamoylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 3095357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).