3aH-benzimidazole;copper(1+);heptane

C14H21CuN2 — CID 87421685

IUPAC3aH-benzimidazole;copper(1+);heptane
SMILESC1=CC2=NC=NC2C=C1.C[CH-]CCCCC.[Cu+]
InChIInChI=1S/C7H6N2.C7H15.Cu/c1-2-4-7-6(3-1)8-5-9-7;1-3-5-7-6-4-2;/h1-6H;3H,4-7H2,1-2H3;/q;-1;+1
InChIKeyUCOXZNFZXWQKQT-UHFFFAOYSA-N
MW280.88 g/mol
LogP3.75
Rot. Bonds4

About 3aH-benzimidazole;copper(1+);heptane

3aH-benzimidazole;copper(1+);heptane (PubChem CID 87421685) has the molecular formula C14H21CuN2 and a molecular weight of 280.88 g/mol. Its IUPAC name is 3aH-benzimidazole;copper(1+);heptane.

Molecular Properties

Compound Name3aH-benzimidazole;copper(1+);heptane
PubChem CID87421685
Molecular FormulaC14H21CuN2
Molecular Weight280.88 g/mol
Exact Mass280.10
IUPAC Name3aH-benzimidazole;copper(1+);heptane
SMILESC1=CC2=NC=NC2C=C1.C[CH-]CCCCC.[Cu+]
InChIInChI=1S/C7H6N2.C7H15.Cu/c1-2-4-7-6(3-1)8-5-9-7;1-3-5-7-6-4-2;/h1-6H;3H,4-7H2,1-2H3;/q;-1;+1
InChIKeyUCOXZNFZXWQKQT-UHFFFAOYSA-N
XLogP3.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.88
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3aH-benzimidazole;copper(1+);heptane?
The IUPAC name of 3aH-benzimidazole;copper(1+);heptane (CID 87421685) is 3aH-benzimidazole;copper(1+);heptane.
What is the SMILES notation for 3aH-benzimidazole;copper(1+);heptane?
The canonical SMILES for 3aH-benzimidazole;copper(1+);heptane is C1=CC2=NC=NC2C=C1.C[CH-]CCCCC.[Cu+].
What is the InChIKey of 3aH-benzimidazole;copper(1+);heptane?
The InChIKey is UCOXZNFZXWQKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C7H15.Cu/c1-2-4-7-6(3-1)8-5-9-7;1-3-5-7-6-4-2;/h1-6H;3H,4-7H2,1-2H3;/q;-1;+1.
What are the key properties of 3aH-benzimidazole;copper(1+);heptane?
3aH-benzimidazole;copper(1+);heptane has a molecular weight of 280.88 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3aH-benzimidazole;copper(1+);heptane is sourced from PubChem (CID 87421685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).