1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide

C18H19BrN2 — CID 139222238

IUPAC1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide
SMILESC=CC[n+]1c(-c2ccccc2)n(CC)c2ccccc21.[Br-]
InChIInChI=1S/C18H19N2.BrH/c1-3-14-20-17-13-9-8-12-16(17)19(4-2)18(20)15-10-6-5-7-11-15;/h3,5-13H,1,4,14H2,2H3;1H/q+1;/p-1
InChIKeyPIAFZRJETCQOME-UHFFFAOYSA-M
MW343.27 g/mol
LogP0.81
Rot. Bonds4

About 1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide

1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide (PubChem CID 139222238) has the molecular formula C18H19BrN2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide.

Molecular Properties

Compound Name1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide
PubChem CID139222238
Molecular FormulaC18H19BrN2
Molecular Weight343.27 g/mol
Exact Mass342.07
IUPAC Name1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide
SMILESC=CC[n+]1c(-c2ccccc2)n(CC)c2ccccc21.[Br-]
InChIInChI=1S/C18H19N2.BrH/c1-3-14-20-17-13-9-8-12-16(17)19(4-2)18(20)15-10-6-5-7-11-15;/h3,5-13H,1,4,14H2,2H3;1H/q+1;/p-1
InChIKeyPIAFZRJETCQOME-UHFFFAOYSA-M
XLogP0.81
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide
CID 139222248
1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate
CID 159399220
(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol
CID 122222209
1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
CID 13449953
prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride
CID 126958140
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
CID 3280571
2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride
CID 44658299
(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
CID 87324431
1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide
CID 153338163
(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate
CID 88891954

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide?
The IUPAC name of 1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide (CID 139222238) is 1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide.
What is the SMILES notation for 1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide?
The canonical SMILES for 1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide is C=CC[n+]1c(-c2ccccc2)n(CC)c2ccccc21.[Br-].
What is the InChIKey of 1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide?
The InChIKey is PIAFZRJETCQOME-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2.BrH/c1-3-14-20-17-13-9-8-12-16(17)19(4-2)18(20)15-10-6-5-7-11-15;/h3,5-13H,1,4,14H2,2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide?
1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide has a molecular weight of 343.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide is sourced from PubChem (CID 139222238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).