1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol

C20H25N2O3+ — CID 3149707

IUPAC1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
SMILESCCc1n(CC(O)COc2cccc(OC)c2)c2ccccc2[n+]1C
InChIInChI=1S/C20H25N2O3/c1-4-20-21(2)18-10-5-6-11-19(18)22(20)13-15(23)14-25-17-9-7-8-16(12-17)24-3/h5-12,15,23H,4,13-14H2,1-3H3/q+1
InChIKeyKQSQUPCNVQEVLN-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.48
Rot. Bonds7

About 1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol

1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol (PubChem CID 3149707) has the molecular formula C20H25N2O3+ and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
PubChem CID3149707
Molecular FormulaC20H25N2O3+
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
SMILESCCc1n(CC(O)COc2cccc(OC)c2)c2ccccc2[n+]1C
InChIInChI=1S/C20H25N2O3/c1-4-20-21(2)18-10-5-6-11-19(18)22(20)13-15(23)14-25-17-9-7-8-16(12-17)24-3/h5-12,15,23H,4,13-14H2,1-3H3/q+1
InChIKeyKQSQUPCNVQEVLN-UHFFFAOYSA-N
XLogP2.48
TPSA47.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
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-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol (CID 3149707) is 1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol is CCc1n(CC(O)COc2cccc(OC)c2)c2ccccc2[n+]1C.
What is the InChIKey of 1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol?
The InChIKey is KQSQUPCNVQEVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O3/c1-4-20-21(2)18-10-5-6-11-19(18)22(20)13-15(23)14-25-17-9-7-8-16(12-17)24-3/h5-12,15,23H,4,13-14H2,1-3H3/q+1.
What are the key properties of 1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol?
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol has a molecular weight of 341.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 3149707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).