(2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium

C22H40NO+ — CID 88796125

IUPAC(2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium
SMILESCCCCCCCCCCCCc1c(O)cccc1C[N+](C)(C)C
InChIInChI=1S/C22H39NO/c1-5-6-7-8-9-10-11-12-13-14-17-21-20(19-23(2,3)4)16-15-18-22(21)24/h15-16,18H,5-14,17,19H2,1-4H3/p+1
InChIKeyFRSIVEIJSQMDEO-UHFFFAOYSA-O
MW334.57 g/mol
LogP6.06
Rot. Bonds13

About (2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium

(2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium (PubChem CID 88796125) has the molecular formula C22H40NO+ and a molecular weight of 334.57 g/mol. Its IUPAC name is (2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium.

Molecular Properties

Compound Name(2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium
PubChem CID88796125
Molecular FormulaC22H40NO+
Molecular Weight334.57 g/mol
Exact Mass334.31
IUPAC Name(2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium
SMILESCCCCCCCCCCCCc1c(O)cccc1C[N+](C)(C)C
InChIInChI=1S/C22H39NO/c1-5-6-7-8-9-10-11-12-13-14-17-21-20(19-23(2,3)4)16-15-18-22(21)24/h15-16,18H,5-14,17,19H2,1-4H3/p+1
InChIKeyFRSIVEIJSQMDEO-UHFFFAOYSA-O
XLogP6.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 56.06
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

2,3-di(nonadecyl)phenol
CID 151687635
3-ethyl-2-octylphenol
CID 66867297
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
2-decyl-3-(2-methylpropyl)phenol
CID 159869445
3-dodecyl-2-nonylphenol;phosphorous acid
CID 71149565
2-pentylbenzene-1,3-diol
CID 15007741
2-dodecyl-3-(10-sulfanyldecyl)phenol
CID 151416798
2-hexyl-3-methylphenol
CID 28322
2-(hydroxymethyl)-3-icosylphenol
CID 54519550
2,3-dihexylbenzene-1,4-diol
CID 69329716
CID 158595082
CID 158595082

Frequently Asked Questions

What is the IUPAC name of (2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium?
The IUPAC name of (2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium (CID 88796125) is (2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium.
What is the SMILES notation for (2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium?
The canonical SMILES for (2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium is CCCCCCCCCCCCc1c(O)cccc1C[N+](C)(C)C.
What is the InChIKey of (2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium?
The InChIKey is FRSIVEIJSQMDEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H39NO/c1-5-6-7-8-9-10-11-12-13-14-17-21-20(19-23(2,3)4)16-15-18-22(21)24/h15-16,18H,5-14,17,19H2,1-4H3/p+1.
What are the key properties of (2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium?
(2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium has a molecular weight of 334.57 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium is sourced from PubChem (CID 88796125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).