1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide

C15H18N4O2+2 — CID 91269947

IUPAC1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](CCC[n+]2ccc(CN=O)cc2)cc1
InChIInChI=1S/C15H17N4O2/c16-15(20)14-4-10-19(11-5-14)7-1-6-18-8-2-13(3-9-18)12-17-21/h2-5,8-11H,1,6-7,12H2,(H-,16,20)/q+1/p+1
InChIKeyYTLZKYJTTLZMBF-UHFFFAOYSA-O
MW286.34 g/mol
LogP0.72
Rot. Bonds7

About 1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide

1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide (PubChem CID 91269947) has the molecular formula C15H18N4O2+2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide
PubChem CID91269947
Molecular FormulaC15H18N4O2+2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](CCC[n+]2ccc(CN=O)cc2)cc1
InChIInChI=1S/C15H17N4O2/c16-15(20)14-4-10-19(11-5-14)7-1-6-18-8-2-13(3-9-18)12-17-21/h2-5,8-11H,1,6-7,12H2,(H-,16,20)/q+1/p+1
InChIKeyYTLZKYJTTLZMBF-UHFFFAOYSA-O
XLogP0.72
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide (CID 91269947) is 1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide is NC(=O)c1cc[n+](CCC[n+]2ccc(CN=O)cc2)cc1.
What is the InChIKey of 1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide?
The InChIKey is YTLZKYJTTLZMBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N4O2/c16-15(20)14-4-10-19(11-5-14)7-1-6-18-8-2-13(3-9-18)12-17-21/h2-5,8-11H,1,6-7,12H2,(H-,16,20)/q+1/p+1.
What are the key properties of 1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide?
1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide has a molecular weight of 286.34 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(nitrosomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 91269947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).