3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride

C26H43ClN2 — CID 67198219

IUPAC3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride
SMILESCCCCCCCCCCCCCC(CCCc1ccccc1)[n+]1cc[nH]c1.[Cl-]
InChIInChI=1S/C26H42N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-15-20-26(28-23-22-27-24-28)21-16-19-25-17-13-12-14-18-25;/h12-14,17-18,22-24,26H,2-11,15-16,19-21H2,1H3;1H
InChIKeyLPRKGVHBWCMSGH-UHFFFAOYSA-N
MW419.10 g/mol
LogP4.57
Rot. Bonds17

About 3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride

3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride (PubChem CID 67198219) has the molecular formula C26H43ClN2 and a molecular weight of 419.10 g/mol. Its IUPAC name is 3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride
PubChem CID67198219
Molecular FormulaC26H43ClN2
Molecular Weight419.10 g/mol
Exact Mass418.31
IUPAC Name3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride
SMILESCCCCCCCCCCCCCC(CCCc1ccccc1)[n+]1cc[nH]c1.[Cl-]
InChIInChI=1S/C26H42N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-15-20-26(28-23-22-27-24-28)21-16-19-25-17-13-12-14-18-25;/h12-14,17-18,22-24,26H,2-11,15-16,19-21H2,1H3;1H
InChIKeyLPRKGVHBWCMSGH-UHFFFAOYSA-N
XLogP4.57
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.10
LogP ≤ 54.57
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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Related Compounds

3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium
CID 69078057
3-(11-benzyldocosan-10-yl)-1H-imidazol-3-ium
CID 150805844
3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium
CID 151765558
3-(10-benzylhexacosan-9-yl)-1H-imidazol-3-ium
CID 151815058
3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium
CID 151316940
3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium
CID 151659569
3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium
CID 150226273
3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium
CID 151912332
3-(4-benzyloctadecan-3-yl)-1H-imidazol-3-ium
CID 150745893
3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium
CID 151879177
octylbenzene
CID 16607
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride?
The IUPAC name of 3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride (CID 67198219) is 3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride.
What is the SMILES notation for 3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride?
The canonical SMILES for 3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride is CCCCCCCCCCCCCC(CCCc1ccccc1)[n+]1cc[nH]c1.[Cl-].
What is the InChIKey of 3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride?
The InChIKey is LPRKGVHBWCMSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-15-20-26(28-23-22-27-24-28)21-16-19-25-17-13-12-14-18-25;/h12-14,17-18,22-24,26H,2-11,15-16,19-21H2,1H3;1H.
What are the key properties of 3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride?
3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride has a molecular weight of 419.10 g/mol, XLogP of 4.57, 17 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride is sourced from PubChem (CID 67198219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).