10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride

C18H20ClN3 — CID 44655384

IUPAC10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
SMILESCc1ccc(Cn2c3[n+](c4ccccc42)CCCN3)cc1.[Cl-]
InChIInChI=1S/C18H19N3.ClH/c1-14-7-9-15(10-8-14)13-21-17-6-3-2-5-16(17)20-12-4-11-19-18(20)21;/h2-3,5-10H,4,11-13H2,1H3;1H
InChIKeyOBULTYYLTACRQO-UHFFFAOYSA-N
MW313.83 g/mol
LogP0.11
Rot. Bonds2

About 10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride

10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride (PubChem CID 44655384) has the molecular formula C18H20ClN3 and a molecular weight of 313.83 g/mol. Its IUPAC name is 10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride.

Molecular Properties

Compound Name10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
PubChem CID44655384
Molecular FormulaC18H20ClN3
Molecular Weight313.83 g/mol
Exact Mass313.13
IUPAC Name10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
SMILESCc1ccc(Cn2c3[n+](c4ccccc42)CCCN3)cc1.[Cl-]
InChIInChI=1S/C18H19N3.ClH/c1-14-7-9-15(10-8-14)13-21-17-6-3-2-5-16(17)20-12-4-11-19-18(20)21;/h2-3,5-10H,4,11-13H2,1H3;1H
InChIKeyOBULTYYLTACRQO-UHFFFAOYSA-N
XLogP0.11
TPSA20.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride?
The IUPAC name of 10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride (CID 44655384) is 10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride.
What is the SMILES notation for 10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride?
The canonical SMILES for 10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride is Cc1ccc(Cn2c3[n+](c4ccccc42)CCCN3)cc1.[Cl-].
What is the InChIKey of 10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride?
The InChIKey is OBULTYYLTACRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3.ClH/c1-14-7-9-15(10-8-14)13-21-17-6-3-2-5-16(17)20-12-4-11-19-18(20)21;/h2-3,5-10H,4,11-13H2,1H3;1H.
What are the key properties of 10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride?
10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride has a molecular weight of 313.83 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride is sourced from PubChem (CID 44655384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).