1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride

C19H22ClN3O2 — CID 44655688

IUPAC1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride
SMILESCOc1ccc(C(O)Cn2c3[n+](c4ccccc42)CCCN3)cc1.[Cl-]
InChIInChI=1S/C19H21N3O2.ClH/c1-24-15-9-7-14(8-10-15)18(23)13-22-17-6-3-2-5-16(17)21-12-4-11-20-19(21)22;/h2-3,5-10,18,23H,4,11-13H2,1H3;1H
InChIKeyXPKKBKZWVLOBKO-UHFFFAOYSA-N
MW359.86 g/mol
LogP-0.51
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride

1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride (PubChem CID 44655688) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride
PubChem CID44655688
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride
SMILESCOc1ccc(C(O)Cn2c3[n+](c4ccccc42)CCCN3)cc1.[Cl-]
InChIInChI=1S/C19H21N3O2.ClH/c1-24-15-9-7-14(8-10-15)18(23)13-22-17-6-3-2-5-16(17)21-12-4-11-20-19(21)22;/h2-3,5-10,18,23H,4,11-13H2,1H3;1H
InChIKeyXPKKBKZWVLOBKO-UHFFFAOYSA-N
XLogP-0.51
TPSA50.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride?
The IUPAC name of 1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride (CID 44655688) is 1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride is COc1ccc(C(O)Cn2c3[n+](c4ccccc42)CCCN3)cc1.[Cl-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride?
The InChIKey is XPKKBKZWVLOBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.ClH/c1-24-15-9-7-14(8-10-15)18(23)13-22-17-6-3-2-5-16(17)21-12-4-11-20-19(21)22;/h2-3,5-10,18,23H,4,11-13H2,1H3;1H.
What are the key properties of 1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride?
1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride has a molecular weight of 359.86 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride is sourced from PubChem (CID 44655688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).