2-hexan-2-yl-3-methyl-1H-imidazol-3-ium

C10H19N2+ — CID 175863492

IUPAC2-hexan-2-yl-3-methyl-1H-imidazol-3-ium
SMILESCCCCC(C)c1[nH]cc[n+]1C
InChIInChI=1S/C10H18N2/c1-4-5-6-9(2)10-11-7-8-12(10)3/h7-9H,4-6H2,1-3H3/p+1
InChIKeyHESBYVDDZDTCJT-UHFFFAOYSA-O
MW167.28 g/mol
LogP2.13
Rot. Bonds4

About 2-hexan-2-yl-3-methyl-1H-imidazol-3-ium

2-hexan-2-yl-3-methyl-1H-imidazol-3-ium (PubChem CID 175863492) has the molecular formula C10H19N2+ and a molecular weight of 167.28 g/mol. Its IUPAC name is 2-hexan-2-yl-3-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-hexan-2-yl-3-methyl-1H-imidazol-3-ium
PubChem CID175863492
Molecular FormulaC10H19N2+
Molecular Weight167.28 g/mol
Exact Mass167.15
IUPAC Name2-hexan-2-yl-3-methyl-1H-imidazol-3-ium
SMILESCCCCC(C)c1[nH]cc[n+]1C
InChIInChI=1S/C10H18N2/c1-4-5-6-9(2)10-11-7-8-12(10)3/h7-9H,4-6H2,1-3H3/p+1
InChIKeyHESBYVDDZDTCJT-UHFFFAOYSA-O
XLogP2.13
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexan-2-yl-3-methyl-1H-imidazol-3-ium?
The IUPAC name of 2-hexan-2-yl-3-methyl-1H-imidazol-3-ium (CID 175863492) is 2-hexan-2-yl-3-methyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-hexan-2-yl-3-methyl-1H-imidazol-3-ium?
The canonical SMILES for 2-hexan-2-yl-3-methyl-1H-imidazol-3-ium is CCCCC(C)c1[nH]cc[n+]1C.
What is the InChIKey of 2-hexan-2-yl-3-methyl-1H-imidazol-3-ium?
The InChIKey is HESBYVDDZDTCJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2/c1-4-5-6-9(2)10-11-7-8-12(10)3/h7-9H,4-6H2,1-3H3/p+1.
What are the key properties of 2-hexan-2-yl-3-methyl-1H-imidazol-3-ium?
2-hexan-2-yl-3-methyl-1H-imidazol-3-ium has a molecular weight of 167.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-2-yl-3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 175863492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).