1,3-bis(1-methylpyridin-1-ium-4-yl)urea

C13H16N4O+2 — CID 71396431

IUPAC1,3-bis(1-methylpyridin-1-ium-4-yl)urea
SMILESC[n+]1ccc(NC(=O)Nc2cc[n+](C)cc2)cc1
InChIInChI=1S/C13H14N4O/c1-16-7-3-11(4-8-16)14-13(18)15-12-5-9-17(2)10-6-12/h3-10H,1-2H3/p+2
InChIKeyYIYSHDHTYRPJPW-UHFFFAOYSA-P
MW244.30 g/mol
LogP0.98
Rot. Bonds2

About 1,3-bis(1-methylpyridin-1-ium-4-yl)urea

1,3-bis(1-methylpyridin-1-ium-4-yl)urea (PubChem CID 71396431) has the molecular formula C13H16N4O+2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 1,3-bis(1-methylpyridin-1-ium-4-yl)urea.

Molecular Properties

Compound Name1,3-bis(1-methylpyridin-1-ium-4-yl)urea
PubChem CID71396431
Molecular FormulaC13H16N4O+2
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1,3-bis(1-methylpyridin-1-ium-4-yl)urea
SMILESC[n+]1ccc(NC(=O)Nc2cc[n+](C)cc2)cc1
InChIInChI=1S/C13H14N4O/c1-16-7-3-11(4-8-16)14-13(18)15-12-5-9-17(2)10-6-12/h3-10H,1-2H3/p+2
InChIKeyYIYSHDHTYRPJPW-UHFFFAOYSA-P
XLogP0.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-4-amine diiodide
CID 71774165
1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide
CID 71396557
N-(4-methoxyphenyl)-1-methylpyridin-1-ium-4-carboxamide
CID 1110822
4-[(4-ethylphenyl)carbamoylamino]benzoic acid
CID 23551476
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
1-(4-acetylphenyl)-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64782791
4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide
CID 174224437
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1,3-bis(4-trimethylsilylphenyl)urea
CID 591689
trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium
CID 3084454
4-[(4-chlorophenyl)carbamoylamino]benzamide
CID 730344
1-methyl-N-propan-2-ylpyridin-1-ium-4-amine
CID 90874044

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-methylpyridin-1-ium-4-yl)urea?
The IUPAC name of 1,3-bis(1-methylpyridin-1-ium-4-yl)urea (CID 71396431) is 1,3-bis(1-methylpyridin-1-ium-4-yl)urea.
What is the SMILES notation for 1,3-bis(1-methylpyridin-1-ium-4-yl)urea?
The canonical SMILES for 1,3-bis(1-methylpyridin-1-ium-4-yl)urea is C[n+]1ccc(NC(=O)Nc2cc[n+](C)cc2)cc1.
What is the InChIKey of 1,3-bis(1-methylpyridin-1-ium-4-yl)urea?
The InChIKey is YIYSHDHTYRPJPW-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H14N4O/c1-16-7-3-11(4-8-16)14-13(18)15-12-5-9-17(2)10-6-12/h3-10H,1-2H3/p+2.
What are the key properties of 1,3-bis(1-methylpyridin-1-ium-4-yl)urea?
1,3-bis(1-methylpyridin-1-ium-4-yl)urea has a molecular weight of 244.30 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-methylpyridin-1-ium-4-yl)urea is sourced from PubChem (CID 71396431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).