2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium

C12H25N2+ — CID 21185431

IUPAC2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCC1=[N+](C)CCN1C
InChIInChI=1S/C12H25N2/c1-4-5-6-7-8-9-12-13(2)10-11-14(12)3/h4-11H2,1-3H3/q+1
InChIKeyQLJUBKYWAPOQKJ-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.33
Rot. Bonds6

About 2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium

2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium (PubChem CID 21185431) has the molecular formula C12H25N2+ and a molecular weight of 197.35 g/mol. Its IUPAC name is 2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium
PubChem CID21185431
Molecular FormulaC12H25N2+
Molecular Weight197.35 g/mol
Exact Mass197.20
IUPAC Name2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCC1=[N+](C)CCN1C
InChIInChI=1S/C12H25N2/c1-4-5-6-7-8-9-12-13(2)10-11-14(12)3/h4-11H2,1-3H3/q+1
InChIKeyQLJUBKYWAPOQKJ-UHFFFAOYSA-N
XLogP2.33
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium (CID 21185431) is 2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium is CCCCCCCC1=[N+](C)CCN1C.
What is the InChIKey of 2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium?
The InChIKey is QLJUBKYWAPOQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N2/c1-4-5-6-7-8-9-12-13(2)10-11-14(12)3/h4-11H2,1-3H3/q+1.
What are the key properties of 2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium?
2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium has a molecular weight of 197.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 21185431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).