(2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide

C31H61BrN2O — CID 139195061

IUPAC(2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide
SMILESCCCCCCCCCCCCCCn1cc[n+](C[C@H](O)CCCCCCCCCCCC)c1.[Br-]
InChIInChI=1S/C31H61N2O.BrH/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-32-27-28-33(30-32)29-31(34)25-23-21-19-17-14-12-10-8-6-4-2;/h27-28,30-31,34H,3-26,29H2,1-2H3;1H/q+1;/p-1/t31-;/m1./s1
InChIKeyWLPZJGHTAVCZCD-JSSVAETHSA-M
MW557.75 g/mol
LogP6.15
Rot. Bonds26

About (2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide

(2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide (PubChem CID 139195061) has the molecular formula C31H61BrN2O and a molecular weight of 557.75 g/mol. Its IUPAC name is (2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide.

Molecular Properties

Compound Name(2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide
PubChem CID139195061
Molecular FormulaC31H61BrN2O
Molecular Weight557.75 g/mol
Exact Mass556.40
IUPAC Name(2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide
SMILESCCCCCCCCCCCCCCn1cc[n+](C[C@H](O)CCCCCCCCCCCC)c1.[Br-]
InChIInChI=1S/C31H61N2O.BrH/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-32-27-28-33(30-32)29-31(34)25-23-21-19-17-14-12-10-8-6-4-2;/h27-28,30-31,34H,3-26,29H2,1-2H3;1H/q+1;/p-1/t31-;/m1./s1
InChIKeyWLPZJGHTAVCZCD-JSSVAETHSA-M
XLogP6.15
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.75
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide?
The IUPAC name of (2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide (CID 139195061) is (2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide.
What is the SMILES notation for (2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide?
The canonical SMILES for (2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide is CCCCCCCCCCCCCCn1cc[n+](C[C@H](O)CCCCCCCCCCCC)c1.[Br-].
What is the InChIKey of (2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide?
The InChIKey is WLPZJGHTAVCZCD-JSSVAETHSA-M. The full InChI is InChI=1S/C31H61N2O.BrH/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-32-27-28-33(30-32)29-31(34)25-23-21-19-17-14-12-10-8-6-4-2;/h27-28,30-31,34H,3-26,29H2,1-2H3;1H/q+1;/p-1/t31-;/m1./s1.
What are the key properties of (2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide?
(2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide has a molecular weight of 557.75 g/mol, XLogP of 6.15, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide is sourced from PubChem (CID 139195061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).