decyl-(3-hydroxytridecan-2-yl)-dimethylazanium

C25H54NO+ — CID 88739553

IUPACdecyl-(3-hydroxytridecan-2-yl)-dimethylazanium
SMILESCCCCCCCCCCC(O)C(C)[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C25H54NO/c1-6-8-10-12-14-16-18-20-22-25(27)24(3)26(4,5)23-21-19-17-15-13-11-9-7-2/h24-25,27H,6-23H2,1-5H3/q+1
InChIKeyLGFHVXODNDJANH-UHFFFAOYSA-N
MW384.71 g/mol
LogP7.48
Rot. Bonds20

About decyl-(3-hydroxytridecan-2-yl)-dimethylazanium

decyl-(3-hydroxytridecan-2-yl)-dimethylazanium (PubChem CID 88739553) has the molecular formula C25H54NO+ and a molecular weight of 384.71 g/mol. Its IUPAC name is decyl-(3-hydroxytridecan-2-yl)-dimethylazanium.

Molecular Properties

Compound Namedecyl-(3-hydroxytridecan-2-yl)-dimethylazanium
PubChem CID88739553
Molecular FormulaC25H54NO+
Molecular Weight384.71 g/mol
Exact Mass384.42
IUPAC Namedecyl-(3-hydroxytridecan-2-yl)-dimethylazanium
SMILESCCCCCCCCCCC(O)C(C)[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C25H54NO/c1-6-8-10-12-14-16-18-20-22-25(27)24(3)26(4,5)23-21-19-17-15-13-11-9-7-2/h24-25,27H,6-23H2,1-5H3/q+1
InChIKeyLGFHVXODNDJANH-UHFFFAOYSA-N
XLogP7.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.71
LogP ≤ 57.48
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

decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
1-hydroxyethyl-dimethyl-octylazanium chloride
CID 18625157
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
1,2-dihydroxypropyl-dodecyl-dimethylazanium
CID 170558264
hexadecan-2-yl-hexadecyl-dimethylazanium chloride
CID 141338407
nonacosane-14,15-diol
CID 91509633
heptadecane-2,5,6-triol
CID 90443080
icosane-2,5,6-triol
CID 90443113
(2R,3S)-dodecane-2,3-diol
CID 163394646
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017

Frequently Asked Questions

What is the IUPAC name of decyl-(3-hydroxytridecan-2-yl)-dimethylazanium?
The IUPAC name of decyl-(3-hydroxytridecan-2-yl)-dimethylazanium (CID 88739553) is decyl-(3-hydroxytridecan-2-yl)-dimethylazanium.
What is the SMILES notation for decyl-(3-hydroxytridecan-2-yl)-dimethylazanium?
The canonical SMILES for decyl-(3-hydroxytridecan-2-yl)-dimethylazanium is CCCCCCCCCCC(O)C(C)[N+](C)(C)CCCCCCCCCC.
What is the InChIKey of decyl-(3-hydroxytridecan-2-yl)-dimethylazanium?
The InChIKey is LGFHVXODNDJANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54NO/c1-6-8-10-12-14-16-18-20-22-25(27)24(3)26(4,5)23-21-19-17-15-13-11-9-7-2/h24-25,27H,6-23H2,1-5H3/q+1.
What are the key properties of decyl-(3-hydroxytridecan-2-yl)-dimethylazanium?
decyl-(3-hydroxytridecan-2-yl)-dimethylazanium has a molecular weight of 384.71 g/mol, XLogP of 7.48, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-(3-hydroxytridecan-2-yl)-dimethylazanium is sourced from PubChem (CID 88739553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).