[(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium

C18H41N2O+ — CID 98153701

IUPAC[(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium
SMILESCCCCCCCCCCCCNC[C@H](O)C[N+](C)(C)C
InChIInChI=1S/C18H41N2O/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-18(21)17-20(2,3)4/h18-19,21H,5-17H2,1-4H3/q+1/t18-/m0/s1
InChIKeyXOQMJLNNORLOFH-SFHVURJKSA-N
MW301.54 g/mol
LogP3.56
Rot. Bonds15

About [(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium

[(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium (PubChem CID 98153701) has the molecular formula C18H41N2O+ and a molecular weight of 301.54 g/mol. Its IUPAC name is [(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium
PubChem CID98153701
Molecular FormulaC18H41N2O+
Molecular Weight301.54 g/mol
Exact Mass301.32
IUPAC Name[(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium
SMILESCCCCCCCCCCCCNC[C@H](O)C[N+](C)(C)C
InChIInChI=1S/C18H41N2O/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-18(21)17-20(2,3)4/h18-19,21H,5-17H2,1-4H3/q+1/t18-/m0/s1
InChIKeyXOQMJLNNORLOFH-SFHVURJKSA-N
XLogP3.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(octadecylamino)butan-2-ol
CID 174541083
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
1-[7-(2-hydroxyheptylamino)heptylamino]heptan-2-ol
CID 21332422
(2R)-3-(dodecylamino)propane-1,2-diol
CID 98095014
1-(2-aminoethylamino)-3-(dodecylamino)propan-2-ol
CID 155255098
1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol;dihydrobromide
CID 21332373
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium (CID 98153701) is [(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium is CCCCCCCCCCCCNC[C@H](O)C[N+](C)(C)C.
What is the InChIKey of [(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium?
The InChIKey is XOQMJLNNORLOFH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H41N2O/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-18(21)17-20(2,3)4/h18-19,21H,5-17H2,1-4H3/q+1/t18-/m0/s1.
What are the key properties of [(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium?
[(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium has a molecular weight of 301.54 g/mol, XLogP of 3.56, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 98153701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).