2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one

C20H25N4O2+ — CID 145460594

IUPAC2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one
SMILESCCCCC1(c2c[nH+]cc(-c3cccc(OC)c3)c2)N=C(N)N(C)C1=O
InChIInChI=1S/C20H24N4O2/c1-4-5-9-20(18(25)24(2)19(21)23-20)16-10-15(12-22-13-16)14-7-6-8-17(11-14)26-3/h6-8,10-13H,4-5,9H2,1-3H3,(H2,21,23)/p+1
InChIKeyKZTQQZHXTKGQBR-UHFFFAOYSA-O
MW353.45 g/mol
LogP2.35
Rot. Bonds6

About 2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one

2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one (PubChem CID 145460594) has the molecular formula C20H25N4O2+ and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one
PubChem CID145460594
Molecular FormulaC20H25N4O2+
Molecular Weight353.45 g/mol
Exact Mass353.20
IUPAC Name2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one
SMILESCCCCC1(c2c[nH+]cc(-c3cccc(OC)c3)c2)N=C(N)N(C)C1=O
InChIInChI=1S/C20H24N4O2/c1-4-5-9-20(18(25)24(2)19(21)23-20)16-10-15(12-22-13-16)14-7-6-8-17(11-14)26-3/h6-8,10-13H,4-5,9H2,1-3H3,(H2,21,23)/p+1
InChIKeyKZTQQZHXTKGQBR-UHFFFAOYSA-O
XLogP2.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one (CID 145460594) is 2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one is CCCCC1(c2c[nH+]cc(-c3cccc(OC)c3)c2)N=C(N)N(C)C1=O.
What is the InChIKey of 2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one?
The InChIKey is KZTQQZHXTKGQBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O2/c1-4-5-9-20(18(25)24(2)19(21)23-20)16-10-15(12-22-13-16)14-7-6-8-17(11-14)26-3/h6-8,10-13H,4-5,9H2,1-3H3,(H2,21,23)/p+1.
What are the key properties of 2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one?
2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one has a molecular weight of 353.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-butyl-5-[5-(3-methoxyphenyl)pyridin-1-ium-3-yl]-3-methylimidazol-4-one is sourced from PubChem (CID 145460594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).