1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide

C16H20N4O2+2 — CID 91069287

IUPAC1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](CCCC[n+]2ccc(CN=O)cc2)cc1
InChIInChI=1S/C16H19N4O2/c17-16(21)15-5-11-20(12-6-15)8-2-1-7-19-9-3-14(4-10-19)13-18-22/h3-6,9-12H,1-2,7-8,13H2,(H-,17,21)/q+1/p+1
InChIKeyDSFSEOKEBCUKHV-UHFFFAOYSA-O
MW300.36 g/mol
LogP1.11
Rot. Bonds8

About 1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide

1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide (PubChem CID 91069287) has the molecular formula C16H20N4O2+2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide
PubChem CID91069287
Molecular FormulaC16H20N4O2+2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](CCCC[n+]2ccc(CN=O)cc2)cc1
InChIInChI=1S/C16H19N4O2/c17-16(21)15-5-11-20(12-6-15)8-2-1-7-19-9-3-14(4-10-19)13-18-22/h3-6,9-12H,1-2,7-8,13H2,(H-,17,21)/q+1/p+1
InChIKeyDSFSEOKEBCUKHV-UHFFFAOYSA-O
XLogP1.11
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

Isonicotinamide
CID 15074
Enisamium Iodide
CID 10089466
Metazide
CID 15568
N'-[(1E)-pyridin-2-ylmethylene]isonicotinohydrazide
CID 5469565
Asoxime chloride
CID 135444627
(2E)-3-(3-Pyridinyl)-1-(4-pyridinyl)-2-propen-1-one
CID 5720233
Isonicotinohydroxamic acid
CID 72967
4-Pyridinecarboxaldehyde isonicotinoyl hydrazone
CID 5469567
1,2-Diisonicotinoylhydrazine
CID 72489
N,N-Diethylisonicotinamide
CID 10735
N'-(3-Pyridinylmethylene)isonicotinohydrazide
CID 5469566
N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 1247370

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide (CID 91069287) is 1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide is NC(=O)c1cc[n+](CCCC[n+]2ccc(CN=O)cc2)cc1.
What is the InChIKey of 1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide?
The InChIKey is DSFSEOKEBCUKHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N4O2/c17-16(21)15-5-11-20(12-6-15)8-2-1-7-19-9-3-14(4-10-19)13-18-22/h3-6,9-12H,1-2,7-8,13H2,(H-,17,21)/q+1/p+1.
What are the key properties of 1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide?
1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 91069287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).