1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium

C15H21N2O+ — CID 101115885

IUPAC1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium
SMILESC=CCn1c[n+](CCOCC)c2ccc(C)cc21
InChIInChI=1S/C15H21N2O/c1-4-8-16-12-17(9-10-18-5-2)14-7-6-13(3)11-15(14)16/h4,6-7,11-12H,1,5,8-10H2,2-3H3/q+1
InChIKeyYPLDCKKXUQUNFX-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.46
Rot. Bonds6

About 1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium

1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium (PubChem CID 101115885) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium
PubChem CID101115885
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium
SMILESC=CCn1c[n+](CCOCC)c2ccc(C)cc21
InChIInChI=1S/C15H21N2O/c1-4-8-16-12-17(9-10-18-5-2)14-7-6-13(3)11-15(14)16/h4,6-7,11-12H,1,5,8-10H2,2-3H3/q+1
InChIKeyYPLDCKKXUQUNFX-UHFFFAOYSA-N
XLogP2.46
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium?
The IUPAC name of 1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium (CID 101115885) is 1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium.
What is the SMILES notation for 1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium?
The canonical SMILES for 1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium is C=CCn1c[n+](CCOCC)c2ccc(C)cc21.
What is the InChIKey of 1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium?
The InChIKey is YPLDCKKXUQUNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2O/c1-4-8-16-12-17(9-10-18-5-2)14-7-6-13(3)11-15(14)16/h4,6-7,11-12H,1,5,8-10H2,2-3H3/q+1.
What are the key properties of 1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium?
1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium has a molecular weight of 245.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium is sourced from PubChem (CID 101115885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).