2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium

C15H21N2+ — CID 4746743

IUPAC2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium
SMILESC=CC[n+]1c(C(CC)CC)[nH]c2ccccc21
InChIInChI=1S/C15H20N2/c1-4-11-17-14-10-8-7-9-13(14)16-15(17)12(5-2)6-3/h4,7-10,12H,1,5-6,11H2,2-3H3/p+1
InChIKeyRULRBRJNTKCLLS-UHFFFAOYSA-O
MW229.35 g/mol
LogP3.55
Rot. Bonds5

About 2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium

2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium (PubChem CID 4746743) has the molecular formula C15H21N2+ and a molecular weight of 229.35 g/mol. Its IUPAC name is 2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium
PubChem CID4746743
Molecular FormulaC15H21N2+
Molecular Weight229.35 g/mol
Exact Mass229.17
IUPAC Name2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium
SMILESC=CC[n+]1c(C(CC)CC)[nH]c2ccccc21
InChIInChI=1S/C15H20N2/c1-4-11-17-14-10-8-7-9-13(14)16-15(17)12(5-2)6-3/h4,7-10,12H,1,5-6,11H2,2-3H3/p+1
InChIKeyRULRBRJNTKCLLS-UHFFFAOYSA-O
XLogP3.55
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium?
The IUPAC name of 2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium (CID 4746743) is 2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium?
The canonical SMILES for 2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium is C=CC[n+]1c(C(CC)CC)[nH]c2ccccc21.
What is the InChIKey of 2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium?
The InChIKey is RULRBRJNTKCLLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N2/c1-4-11-17-14-10-8-7-9-13(14)16-15(17)12(5-2)6-3/h4,7-10,12H,1,5-6,11H2,2-3H3/p+1.
What are the key properties of 2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium?
2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium has a molecular weight of 229.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-3-prop-2-enyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 4746743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).