1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride

C23H45ClN2O — CID 175086396

IUPAC1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride
SMILESCCCCCCCCCCCCCCCCCCC(O)C[n+]1cc[nH]c1.[Cl-]
InChIInChI=1S/C23H44N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)21-25-20-19-24-22-25;/h19-20,22-23,26H,2-18,21H2,1H3;1H
InChIKeyQJTDZWZDFQTZQK-UHFFFAOYSA-N
MW401.08 g/mol
LogP3.32
Rot. Bonds19

About 1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride

1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride (PubChem CID 175086396) has the molecular formula C23H45ClN2O and a molecular weight of 401.08 g/mol. Its IUPAC name is 1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride.

Molecular Properties

Compound Name1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride
PubChem CID175086396
Molecular FormulaC23H45ClN2O
Molecular Weight401.08 g/mol
Exact Mass400.32
IUPAC Name1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride
SMILESCCCCCCCCCCCCCCCCCCC(O)C[n+]1cc[nH]c1.[Cl-]
InChIInChI=1S/C23H44N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)21-25-20-19-24-22-25;/h19-20,22-23,26H,2-18,21H2,1H3;1H
InChIKeyQJTDZWZDFQTZQK-UHFFFAOYSA-N
XLogP3.32
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.08
LogP ≤ 53.32
H-Bond Donors ≤ 52
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

3-undecyl-1H-imidazol-3-ium
CID 69396571
3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
CID 141318726
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
3-(3-ethenylhexadecyl)-1H-imidazol-3-ium
CID 170944129
3-octan-2-yl-1H-imidazol-3-ium
CID 66724305
CID 158891282
CID 158891282
1-(1H-imidazol-3-ium-3-yl)pent-4-en-2-ol
CID 67436913
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
1-(3-decylimidazol-1-ium-1-yl)hexan-2-ol
CID 101409300
tetratetracontan-22-ol
CID 91434437
nonacosane-7,20-diol
CID 174949468

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride?
The IUPAC name of 1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride (CID 175086396) is 1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride.
What is the SMILES notation for 1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride?
The canonical SMILES for 1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride is CCCCCCCCCCCCCCCCCCC(O)C[n+]1cc[nH]c1.[Cl-].
What is the InChIKey of 1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride?
The InChIKey is QJTDZWZDFQTZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)21-25-20-19-24-22-25;/h19-20,22-23,26H,2-18,21H2,1H3;1H.
What are the key properties of 1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride?
1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride has a molecular weight of 401.08 g/mol, XLogP of 3.32, 19 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride is sourced from PubChem (CID 175086396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).