2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium

C12H15N2+ — CID 3606366

IUPAC2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium
SMILESC=CC[n+]1c(CC)[nH]c2ccccc21
InChIInChI=1S/C12H14N2/c1-3-9-14-11-8-6-5-7-10(11)13-12(14)4-2/h3,5-8H,1,4,9H2,2H3/p+1
InChIKeyPXRQCYVTTYXYOG-UHFFFAOYSA-O
MW187.27 g/mol
LogP2.20
Rot. Bonds3

About 2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium

2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium (PubChem CID 3606366) has the molecular formula C12H15N2+ and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium
PubChem CID3606366
Molecular FormulaC12H15N2+
Molecular Weight187.27 g/mol
Exact Mass187.12
IUPAC Name2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium
SMILESC=CC[n+]1c(CC)[nH]c2ccccc21
InChIInChI=1S/C12H14N2/c1-3-9-14-11-8-6-5-7-10(11)13-12(14)4-2/h3,5-8H,1,4,9H2,2H3/p+1
InChIKeyPXRQCYVTTYXYOG-UHFFFAOYSA-O
XLogP2.20
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium
CID 3629635
2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium
CID 4746743
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium
CID 153001026
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
2,3-dibutyl-1H-benzimidazol-3-ium
CID 2150343
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108
2,3-bis(2-methoxyethyl)-1H-benzimidazol-3-ium
CID 141358533
[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4066513
3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol
CID 78578218
2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride
CID 44658299

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium?
The IUPAC name of 2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium (CID 3606366) is 2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium?
The canonical SMILES for 2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium is C=CC[n+]1c(CC)[nH]c2ccccc21.
What is the InChIKey of 2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium?
The InChIKey is PXRQCYVTTYXYOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2/c1-3-9-14-11-8-6-5-7-10(11)13-12(14)4-2/h3,5-8H,1,4,9H2,2H3/p+1.
What are the key properties of 2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium?
2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium has a molecular weight of 187.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 3606366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).