1-heptyl-2-methylimidazole

C11H20N2 — CID 10375042

IUPAC1-heptyl-2-methylimidazole
SMILESCCCCCCCn1ccnc1C
InChIInChI=1S/C11H20N2/c1-3-4-5-6-7-9-13-10-8-12-11(13)2/h8,10H,3-7,9H2,1-2H3
InChIKeyMKUQCQQAMZMTHI-UHFFFAOYSA-N
MW180.30 g/mol
LogP3.16
Rot. Bonds6

About 1-heptyl-2-methylimidazole

1-heptyl-2-methylimidazole (PubChem CID 10375042) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 1-heptyl-2-methylimidazole.

Molecular Properties

Compound Name1-heptyl-2-methylimidazole
PubChem CID10375042
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Name1-heptyl-2-methylimidazole
SMILESCCCCCCCn1ccnc1C
InChIInChI=1S/C11H20N2/c1-3-4-5-6-7-9-13-10-8-12-11(13)2/h8,10H,3-7,9H2,1-2H3
InChIKeyMKUQCQQAMZMTHI-UHFFFAOYSA-N
XLogP3.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-methylimidazole?
The IUPAC name of 1-heptyl-2-methylimidazole (CID 10375042) is 1-heptyl-2-methylimidazole.
What is the SMILES notation for 1-heptyl-2-methylimidazole?
The canonical SMILES for 1-heptyl-2-methylimidazole is CCCCCCCn1ccnc1C.
What is the InChIKey of 1-heptyl-2-methylimidazole?
The InChIKey is MKUQCQQAMZMTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-3-4-5-6-7-9-13-10-8-12-11(13)2/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 1-heptyl-2-methylimidazole?
1-heptyl-2-methylimidazole has a molecular weight of 180.30 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-methylimidazole is sourced from PubChem (CID 10375042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).