1-heptan-2-yl-3-methylimidazol-3-ium

C11H21N2+ — CID 170714880

IUPAC1-heptan-2-yl-3-methylimidazol-3-ium
SMILESCCCCCC(C)n1cc[n+](C)c1
InChIInChI=1S/C11H21N2/c1-4-5-6-7-11(2)13-9-8-12(3)10-13/h8-11H,4-7H2,1-3H3/q+1
InChIKeyFYSJZIBBROKGRP-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.45
Rot. Bonds5

About 1-heptan-2-yl-3-methylimidazol-3-ium

1-heptan-2-yl-3-methylimidazol-3-ium (PubChem CID 170714880) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 1-heptan-2-yl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-heptan-2-yl-3-methylimidazol-3-ium
PubChem CID170714880
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name1-heptan-2-yl-3-methylimidazol-3-ium
SMILESCCCCCC(C)n1cc[n+](C)c1
InChIInChI=1S/C11H21N2/c1-4-5-6-7-11(2)13-9-8-12(3)10-13/h8-11H,4-7H2,1-3H3/q+1
InChIKeyFYSJZIBBROKGRP-UHFFFAOYSA-N
XLogP2.45
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.45
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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Related Compounds

1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
1-(1-bromododecyl)-3-methylimidazol-3-ium
CID 142708661
1-ethyl-3-octan-2-ylimidazol-1-ium
CID 175596786
1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-decan-2-yl-3-octylimidazol-3-ium
CID 87816105
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
CID 19965790
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide
CID 175686231
1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium
CID 44597161

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-methylimidazol-3-ium?
The IUPAC name of 1-heptan-2-yl-3-methylimidazol-3-ium (CID 170714880) is 1-heptan-2-yl-3-methylimidazol-3-ium.
What is the SMILES notation for 1-heptan-2-yl-3-methylimidazol-3-ium?
The canonical SMILES for 1-heptan-2-yl-3-methylimidazol-3-ium is CCCCCC(C)n1cc[n+](C)c1.
What is the InChIKey of 1-heptan-2-yl-3-methylimidazol-3-ium?
The InChIKey is FYSJZIBBROKGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2/c1-4-5-6-7-11(2)13-9-8-12(3)10-13/h8-11H,4-7H2,1-3H3/q+1.
What are the key properties of 1-heptan-2-yl-3-methylimidazol-3-ium?
1-heptan-2-yl-3-methylimidazol-3-ium has a molecular weight of 181.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-methylimidazol-3-ium is sourced from PubChem (CID 170714880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).