4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide

C16H21N4O3+ — CID 70224645

IUPAC4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide
SMILESCO[n+]1cccc(-c2cn(C(=O)N(C)C3CCOCC3)cn2)c1
InChIInChI=1S/C16H21N4O3/c1-18(14-5-8-23-9-6-14)16(21)19-11-15(17-12-19)13-4-3-7-20(10-13)22-2/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3/q+1
InChIKeyLNFFXKPNGCKENK-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.97
Rot. Bonds3

About 4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide

4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide (PubChem CID 70224645) has the molecular formula C16H21N4O3+ and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide.

Molecular Properties

Compound Name4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide
PubChem CID70224645
Molecular FormulaC16H21N4O3+
Molecular Weight317.37 g/mol
Exact Mass317.16
IUPAC Name4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide
SMILESCO[n+]1cccc(-c2cn(C(=O)N(C)C3CCOCC3)cn2)c1
InChIInChI=1S/C16H21N4O3/c1-18(14-5-8-23-9-6-14)16(21)19-11-15(17-12-19)13-4-3-7-20(10-13)22-2/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3/q+1
InChIKeyLNFFXKPNGCKENK-UHFFFAOYSA-N
XLogP0.97
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide?
The IUPAC name of 4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide (CID 70224645) is 4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide.
What is the SMILES notation for 4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide?
The canonical SMILES for 4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide is CO[n+]1cccc(-c2cn(C(=O)N(C)C3CCOCC3)cn2)c1.
What is the InChIKey of 4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide?
The InChIKey is LNFFXKPNGCKENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N4O3/c1-18(14-5-8-23-9-6-14)16(21)19-11-15(17-12-19)13-4-3-7-20(10-13)22-2/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3/q+1.
What are the key properties of 4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide?
4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypyridin-1-ium-3-yl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide is sourced from PubChem (CID 70224645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).