1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide

C11H15IN2 — CID 21205372

IUPAC1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
SMILESCCn1c(C)[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C11H15N2.HI/c1-4-13-9(2)12(3)10-7-5-6-8-11(10)13;/h5-8H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyKINBBYXARKSTRM-UHFFFAOYSA-M
MW302.16 g/mol
LogP-1.20
Rot. Bonds1

About 1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide

1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide (PubChem CID 21205372) has the molecular formula C11H15IN2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide.

Molecular Properties

Compound Name1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
PubChem CID21205372
Molecular FormulaC11H15IN2
Molecular Weight302.16 g/mol
Exact Mass302.03
IUPAC Name1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
SMILESCCn1c(C)[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C11H15N2.HI/c1-4-13-9(2)12(3)10-7-5-6-8-11(10)13;/h5-8H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyKINBBYXARKSTRM-UHFFFAOYSA-M
XLogP-1.20
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
CID 163944385
1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
CID 166643193
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
CID 166643201
1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
CID 13449953
3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium
CID 153134341
1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
CID 90928563
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate
CID 88891954
2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
CID 153467521
1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 15992180
1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885588

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide?
The IUPAC name of 1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide (CID 21205372) is 1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide.
What is the SMILES notation for 1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide?
The canonical SMILES for 1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide is CCn1c(C)[n+](C)c2ccccc21.[I-].
What is the InChIKey of 1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide?
The InChIKey is KINBBYXARKSTRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15N2.HI/c1-4-13-9(2)12(3)10-7-5-6-8-11(10)13;/h5-8H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide?
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide has a molecular weight of 302.16 g/mol, XLogP of -1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide is sourced from PubChem (CID 21205372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).