1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride

C19H22ClN3O — CID 163331869

IUPAC1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
SMILESC=CCn1c(N)[n+](CCCOc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C19H21N3O.ClH/c1-2-13-21-17-11-6-7-12-18(17)22(19(21)20)14-8-15-23-16-9-4-3-5-10-16;/h2-7,9-12,20H,1,8,13-15H2;1H
InChIKeyGXAPFZVIFVFMBB-UHFFFAOYSA-N
MW343.86 g/mol
LogP0.17
Rot. Bonds7

About 1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride

1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride (PubChem CID 163331869) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride.

Molecular Properties

Compound Name1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
PubChem CID163331869
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
SMILESC=CCn1c(N)[n+](CCCOc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C19H21N3O.ClH/c1-2-13-21-17-11-6-7-12-18(17)22(19(21)20)14-8-15-23-16-9-4-3-5-10-16;/h2-7,9-12,20H,1,8,13-15H2;1H
InChIKeyGXAPFZVIFVFMBB-UHFFFAOYSA-N
XLogP0.17
TPSA44.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 44660355
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride
CID 44658060
1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589
1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
CID 163331965
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851
1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
CID 163331868
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride?
The IUPAC name of 1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride (CID 163331869) is 1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride.
What is the SMILES notation for 1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride?
The canonical SMILES for 1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride is C=CCn1c(N)[n+](CCCOc2ccccc2)c2ccccc21.[Cl-].
What is the InChIKey of 1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride?
The InChIKey is GXAPFZVIFVFMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O.ClH/c1-2-13-21-17-11-6-7-12-18(17)22(19(21)20)14-8-15-23-16-9-4-3-5-10-16;/h2-7,9-12,20H,1,8,13-15H2;1H.
What are the key properties of 1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride?
1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride has a molecular weight of 343.86 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride is sourced from PubChem (CID 163331869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).