3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium

C22H35N2+ — CID 151765558

IUPAC3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCC(Cc1ccccc1)C(C)[n+]1cc[nH]c1
InChIInChI=1S/C22H34N2/c1-3-4-5-6-7-8-12-15-22(18-21-13-10-9-11-14-21)20(2)24-17-16-23-19-24/h9-11,13-14,16-17,19-20,22H,3-8,12,15,18H2,1-2H3/p+1
InChIKeyRRMPKYWRWFOJRQ-UHFFFAOYSA-O
MW327.54 g/mol
LogP5.86
Rot. Bonds12

About 3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium

3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium (PubChem CID 151765558) has the molecular formula C22H35N2+ and a molecular weight of 327.54 g/mol. Its IUPAC name is 3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium
PubChem CID151765558
Molecular FormulaC22H35N2+
Molecular Weight327.54 g/mol
Exact Mass327.28
IUPAC Name3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCC(Cc1ccccc1)C(C)[n+]1cc[nH]c1
InChIInChI=1S/C22H34N2/c1-3-4-5-6-7-8-12-15-22(18-21-13-10-9-11-14-21)20(2)24-17-16-23-19-24/h9-11,13-14,16-17,19-20,22H,3-8,12,15,18H2,1-2H3/p+1
InChIKeyRRMPKYWRWFOJRQ-UHFFFAOYSA-O
XLogP5.86
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium (CID 151765558) is 3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium is CCCCCCCCCC(Cc1ccccc1)C(C)[n+]1cc[nH]c1.
What is the InChIKey of 3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium?
The InChIKey is RRMPKYWRWFOJRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34N2/c1-3-4-5-6-7-8-12-15-22(18-21-13-10-9-11-14-21)20(2)24-17-16-23-19-24/h9-11,13-14,16-17,19-20,22H,3-8,12,15,18H2,1-2H3/p+1.
What are the key properties of 3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium?
3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium has a molecular weight of 327.54 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 151765558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).