2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium

C14H29N2+ — CID 134893765

IUPAC2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCCC(C)C1=[N+](C)CCN1
InChIInChI=1S/C14H28N2/c1-4-5-6-7-8-9-10-13(2)14-15-11-12-16(14)3/h13H,4-12H2,1-3H3/p+1
InChIKeyQBQGOIFSLVVQIB-UHFFFAOYSA-O
MW225.40 g/mol
LogP3.02
Rot. Bonds8

About 2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium

2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 134893765) has the molecular formula C14H29N2+ and a molecular weight of 225.40 g/mol. Its IUPAC name is 2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium
PubChem CID134893765
Molecular FormulaC14H29N2+
Molecular Weight225.40 g/mol
Exact Mass225.23
IUPAC Name2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCCC(C)C1=[N+](C)CCN1
InChIInChI=1S/C14H28N2/c1-4-5-6-7-8-9-10-13(2)14-15-11-12-16(14)3/h13H,4-12H2,1-3H3/p+1
InChIKeyQBQGOIFSLVVQIB-UHFFFAOYSA-O
XLogP3.02
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
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-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium (CID 134893765) is 2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium is CCCCCCCCC(C)C1=[N+](C)CCN1.
What is the InChIKey of 2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is QBQGOIFSLVVQIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H28N2/c1-4-5-6-7-8-9-10-13(2)14-15-11-12-16(14)3/h13H,4-12H2,1-3H3/p+1.
What are the key properties of 2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium?
2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 225.40 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decan-2-yl-3-methyl-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 134893765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).