(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide

C12H18IN3 — CID 87324431

IUPAC(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
SMILESCCn1c(CN)[n+](CC)c2ccccc21.[I-]
InChIInChI=1S/C12H18N3.HI/c1-3-14-10-7-5-6-8-11(10)15(4-2)12(14)9-13;/h5-8H,3-4,9,13H2,1-2H3;1H/q+1;/p-1
InChIKeyVXVOWMDXKDTAND-UHFFFAOYSA-M
MW331.20 g/mol
LogP-1.57
Rot. Bonds3

About (1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide

(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide (PubChem CID 87324431) has the molecular formula C12H18IN3 and a molecular weight of 331.20 g/mol. Its IUPAC name is (1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide.

Molecular Properties

Compound Name(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
PubChem CID87324431
Molecular FormulaC12H18IN3
Molecular Weight331.20 g/mol
Exact Mass331.05
IUPAC Name(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
SMILESCCn1c(CN)[n+](CC)c2ccccc21.[I-]
InChIInChI=1S/C12H18N3.HI/c1-3-14-10-7-5-6-8-11(10)15(4-2)12(14)9-13;/h5-8H,3-4,9,13H2,1-2H3;1H/q+1;/p-1
InChIKeyVXVOWMDXKDTAND-UHFFFAOYSA-M
XLogP-1.57
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide?
The IUPAC name of (1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide (CID 87324431) is (1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide.
What is the SMILES notation for (1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide?
The canonical SMILES for (1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide is CCn1c(CN)[n+](CC)c2ccccc21.[I-].
What is the InChIKey of (1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide?
The InChIKey is VXVOWMDXKDTAND-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N3.HI/c1-3-14-10-7-5-6-8-11(10)15(4-2)12(14)9-13;/h5-8H,3-4,9,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide?
(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide has a molecular weight of 331.20 g/mol, XLogP of -1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide is sourced from PubChem (CID 87324431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).