1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate

C21H25ClN2O6 — CID 159399220

IUPAC1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate
SMILESCCn1c(-c2ccccc2)[n+](CCCC2OCCO2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H25N2O2.ClHO4/c1-2-22-18-11-6-7-12-19(18)23(14-8-13-20-24-15-16-25-20)21(22)17-9-4-3-5-10-17;2-1(3,4)5/h3-7,9-12,20H,2,8,13-16H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLNCYETOXTGPNNS-UHFFFAOYSA-M
MW436.89 g/mol
LogP-0.99
Rot. Bonds6

About 1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate

1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate (PubChem CID 159399220) has the molecular formula C21H25ClN2O6 and a molecular weight of 436.89 g/mol. Its IUPAC name is 1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate.

Molecular Properties

Compound Name1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate
PubChem CID159399220
Molecular FormulaC21H25ClN2O6
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Name1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate
SMILESCCn1c(-c2ccccc2)[n+](CCCC2OCCO2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H25N2O2.ClHO4/c1-2-22-18-11-6-7-12-19(18)23(14-8-13-20-24-15-16-25-20)21(22)17-9-4-3-5-10-17;2-1(3,4)5/h3-7,9-12,20H,2,8,13-16H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLNCYETOXTGPNNS-UHFFFAOYSA-M
XLogP-0.99
TPSA119.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide
CID 139222238
(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol
CID 87324485
(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
CID 3280571
2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
CID 153467521
1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide
CID 153338163
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
CID 13449953
8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium
CID 58070076
5-(1,3-dioxolan-2-yl)pentyl-triphenylphosphanium
CID 101498477
1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one
CID 4673558
(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
CID 87324431
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7308188

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate?
The IUPAC name of 1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate (CID 159399220) is 1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate.
What is the SMILES notation for 1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate?
The canonical SMILES for 1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate is CCn1c(-c2ccccc2)[n+](CCCC2OCCO2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate?
The InChIKey is LNCYETOXTGPNNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N2O2.ClHO4/c1-2-22-18-11-6-7-12-19(18)23(14-8-13-20-24-15-16-25-20)21(22)17-9-4-3-5-10-17;2-1(3,4)5/h3-7,9-12,20H,2,8,13-16H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate?
1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate has a molecular weight of 436.89 g/mol, XLogP of -0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate is sourced from PubChem (CID 159399220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).