(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate

C12H15N2O2+ — CID 88891954

IUPAC(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate
SMILESCCn1c(C)[n+](COC=O)c2ccccc21
InChIInChI=1S/C12H15N2O2/c1-3-13-10(2)14(8-16-9-15)12-7-5-4-6-11(12)13/h4-7,9H,3,8H2,1-2H3/q+1
InChIKeyNXGOCTHVLYDPNT-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.39
Rot. Bonds4

About (3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate

(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate (PubChem CID 88891954) has the molecular formula C12H15N2O2+ and a molecular weight of 219.26 g/mol. Its IUPAC name is (3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate.

Molecular Properties

Compound Name(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate
PubChem CID88891954
Molecular FormulaC12H15N2O2+
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate
SMILESCCn1c(C)[n+](COC=O)c2ccccc21
InChIInChI=1S/C12H15N2O2/c1-3-13-10(2)14(8-16-9-15)12-7-5-4-6-11(12)13/h4-7,9H,3,8H2,1-2H3/q+1
InChIKeyNXGOCTHVLYDPNT-UHFFFAOYSA-N
XLogP1.39
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate?
The IUPAC name of (3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate (CID 88891954) is (3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate.
What is the SMILES notation for (3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate?
The canonical SMILES for (3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate is CCn1c(C)[n+](COC=O)c2ccccc21.
What is the InChIKey of (3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate?
The InChIKey is NXGOCTHVLYDPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O2/c1-3-13-10(2)14(8-16-9-15)12-7-5-4-6-11(12)13/h4-7,9H,3,8H2,1-2H3/q+1.
What are the key properties of (3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate?
(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate has a molecular weight of 219.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate is sourced from PubChem (CID 88891954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).