N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide

C16H21N4O2+ — CID 121366678

IUPACN-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide
SMILESCN(C(=O)n1cnc(-c2cc[n+](O)cc2)c1)C1CCCCC1
InChIInChI=1S/C16H21N4O2/c1-18(14-5-3-2-4-6-14)16(21)19-11-15(17-12-19)13-7-9-20(22)10-8-13/h7-12,14,22H,2-6H2,1H3/q+1
InChIKeyFXRNQZSHRLRQOT-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.31
Rot. Bonds2

About N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide

N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide (PubChem CID 121366678) has the molecular formula C16H21N4O2+ and a molecular weight of 301.37 g/mol. Its IUPAC name is N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide
PubChem CID121366678
Molecular FormulaC16H21N4O2+
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC NameN-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide
SMILESCN(C(=O)n1cnc(-c2cc[n+](O)cc2)c1)C1CCCCC1
InChIInChI=1S/C16H21N4O2/c1-18(14-5-3-2-4-6-14)16(21)19-11-15(17-12-19)13-7-9-20(22)10-8-13/h7-12,14,22H,2-6H2,1H3/q+1
InChIKeyFXRNQZSHRLRQOT-UHFFFAOYSA-N
XLogP2.31
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide (CID 121366678) is N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide is CN(C(=O)n1cnc(-c2cc[n+](O)cc2)c1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide?
The InChIKey is FXRNQZSHRLRQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N4O2/c1-18(14-5-3-2-4-6-14)16(21)19-11-15(17-12-19)13-7-9-20(22)10-8-13/h7-12,14,22H,2-6H2,1H3/q+1.
What are the key properties of N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide?
N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(1-hydroxypyridin-1-ium-4-yl)-N-methylimidazole-1-carboxamide is sourced from PubChem (CID 121366678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).