3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium

C25H27N2O2+ — CID 155761946

IUPAC3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium
SMILESCCn1c(C)[n+](Cc2ccc(OC)cc2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H27N2O2/c1-4-26-19(2)27(17-20-10-12-22(28-3)13-11-20)24-15-14-23(16-25(24)26)29-18-21-8-6-5-7-9-21/h5-16H,4,17-18H2,1-3H3/q+1
InChIKeySVHYFIRXKYAWLD-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.89
Rot. Bonds7

About 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium

3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium (PubChem CID 155761946) has the molecular formula C25H27N2O2+ and a molecular weight of 387.50 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium.

Molecular Properties

Compound Name3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium
PubChem CID155761946
Molecular FormulaC25H27N2O2+
Molecular Weight387.50 g/mol
Exact Mass387.21
IUPAC Name3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium
SMILESCCn1c(C)[n+](Cc2ccc(OC)cc2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H27N2O2/c1-4-26-19(2)27(17-20-10-12-22(28-3)13-11-20)24-15-14-23(16-25(24)26)29-18-21-8-6-5-7-9-21/h5-16H,4,17-18H2,1-3H3/q+1
InChIKeySVHYFIRXKYAWLD-UHFFFAOYSA-N
XLogP4.89
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium
CID 153134341
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium
CID 54767051
1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium
CID 3113694
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 54767050
3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53258606
1-ethyl-5-[(4-methylphenyl)methoxy]indole
CID 141116248
methyl 2-(5-phenylmethoxyindol-1-yl)acetate
CID 20770836
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333
N-[(4-methoxyphenyl)methyl]-6-phenylmethoxynaphthalen-2-amine
CID 25139545
2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium
CID 154079357
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium?
The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium (CID 155761946) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium.
What is the SMILES notation for 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium?
The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium is CCn1c(C)[n+](Cc2ccc(OC)cc2)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium?
The InChIKey is SVHYFIRXKYAWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O2/c1-4-26-19(2)27(17-20-10-12-22(28-3)13-11-20)24-15-14-23(16-25(24)26)29-18-21-8-6-5-7-9-21/h5-16H,4,17-18H2,1-3H3/q+1.
What are the key properties of 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium?
3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium has a molecular weight of 387.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium is sourced from PubChem (CID 155761946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).