dodecan-1-ol;trimethyl(phenyl)azanium;chloride

C21H40ClNO — CID 158872413

IUPACdodecan-1-ol;trimethyl(phenyl)azanium;chloride
SMILESCCCCCCCCCCCCO.C[N+](C)(C)c1ccccc1.[Cl-]
InChIInChI=1S/C12H26O.C9H14N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-10(2,3)9-7-5-4-6-8-9;/h13H,2-12H2,1H3;4-8H,1-3H3;1H/q;+1;/p-1
InChIKeyZZCBFQYNJLDUQG-UHFFFAOYSA-M
MW358.01 g/mol
LogP2.79
Rot. Bonds11

About dodecan-1-ol;trimethyl(phenyl)azanium;chloride

dodecan-1-ol;trimethyl(phenyl)azanium;chloride (PubChem CID 158872413) has the molecular formula C21H40ClNO and a molecular weight of 358.01 g/mol. Its IUPAC name is dodecan-1-ol;trimethyl(phenyl)azanium;chloride.

Molecular Properties

Compound Namedodecan-1-ol;trimethyl(phenyl)azanium;chloride
PubChem CID158872413
Molecular FormulaC21H40ClNO
Molecular Weight358.01 g/mol
Exact Mass357.28
IUPAC Namedodecan-1-ol;trimethyl(phenyl)azanium;chloride
SMILESCCCCCCCCCCCCO.C[N+](C)(C)c1ccccc1.[Cl-]
InChIInChI=1S/C12H26O.C9H14N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-10(2,3)9-7-5-4-6-8-9;/h13H,2-12H2,1H3;4-8H,1-3H3;1H/q;+1;/p-1
InChIKeyZZCBFQYNJLDUQG-UHFFFAOYSA-M
XLogP2.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.01
LogP ≤ 52.79
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_2', 'substructure': 'N/A'}

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Related Compounds

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benzoic acid;hexan-1-ol
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benzoic acid;hexan-1-ol
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methyl-dioctadecyl-phenylazanium chloride
CID 157489990
benzoic acid;tridecan-1-ol
CID 67710151
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
anthracene;hexan-1-ol
CID 174457209
CID 87750430
CID 87750430
butane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 174383117
methyl-phenyl-di(tridecyl)azanium
CID 90292596

Frequently Asked Questions

What is the IUPAC name of dodecan-1-ol;trimethyl(phenyl)azanium;chloride?
The IUPAC name of dodecan-1-ol;trimethyl(phenyl)azanium;chloride (CID 158872413) is dodecan-1-ol;trimethyl(phenyl)azanium;chloride.
What is the SMILES notation for dodecan-1-ol;trimethyl(phenyl)azanium;chloride?
The canonical SMILES for dodecan-1-ol;trimethyl(phenyl)azanium;chloride is CCCCCCCCCCCCO.C[N+](C)(C)c1ccccc1.[Cl-].
What is the InChIKey of dodecan-1-ol;trimethyl(phenyl)azanium;chloride?
The InChIKey is ZZCBFQYNJLDUQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O.C9H14N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-10(2,3)9-7-5-4-6-8-9;/h13H,2-12H2,1H3;4-8H,1-3H3;1H/q;+1;/p-1.
What are the key properties of dodecan-1-ol;trimethyl(phenyl)azanium;chloride?
dodecan-1-ol;trimethyl(phenyl)azanium;chloride has a molecular weight of 358.01 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-ol;trimethyl(phenyl)azanium;chloride is sourced from PubChem (CID 158872413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).