1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea

C12H14N3O+ — CID 23548386

IUPAC1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea
SMILESCNC(=O)NCc1c[nH+]c2ccccc2c1
InChIInChI=1S/C12H13N3O/c1-13-12(16)15-8-9-6-10-4-2-3-5-11(10)14-7-9/h2-7H,8H2,1H3,(H2,13,15,16)/p+1
InChIKeyKJXAPLHCIVYNGY-UHFFFAOYSA-O
MW216.26 g/mol
LogP1.08
Rot. Bonds2

About 1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea

1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea (PubChem CID 23548386) has the molecular formula C12H14N3O+ and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea
PubChem CID23548386
Molecular FormulaC12H14N3O+
Molecular Weight216.26 g/mol
Exact Mass216.11
IUPAC Name1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea
SMILESCNC(=O)NCc1c[nH+]c2ccccc2c1
InChIInChI=1S/C12H13N3O/c1-13-12(16)15-8-9-6-10-4-2-3-5-11(10)14-7-9/h2-7H,8H2,1H3,(H2,13,15,16)/p+1
InChIKeyKJXAPLHCIVYNGY-UHFFFAOYSA-O
XLogP1.08
TPSA55.27 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea?
The IUPAC name of 1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea (CID 23548386) is 1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea is CNC(=O)NCc1c[nH+]c2ccccc2c1.
What is the InChIKey of 1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea?
The InChIKey is KJXAPLHCIVYNGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3O/c1-13-12(16)15-8-9-6-10-4-2-3-5-11(10)14-7-9/h2-7H,8H2,1H3,(H2,13,15,16)/p+1.
What are the key properties of 1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea?
1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea has a molecular weight of 216.26 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea is sourced from PubChem (CID 23548386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).