(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol

C18H39NO4 — CID 91864838

IUPAC(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
SMILESCCCCCCCCCCCCN(C[C@H](O)CO)C[C@H](O)CO
InChIInChI=1S/C18H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(22)15-20)14-18(23)16-21/h17-18,20-23H,2-16H2,1H3/t17-,18-/m0/s1
InChIKeyMVKAHJLPJBMCFN-ROUUACIJSA-N
MW333.51 g/mol
LogP1.92
Rot. Bonds17

About (2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol

(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol (PubChem CID 91864838) has the molecular formula C18H39NO4 and a molecular weight of 333.51 g/mol. Its IUPAC name is (2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
PubChem CID91864838
Molecular FormulaC18H39NO4
Molecular Weight333.51 g/mol
Exact Mass333.29
IUPAC Name(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
SMILESCCCCCCCCCCCCN(C[C@H](O)CO)C[C@H](O)CO
InChIInChI=1S/C18H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(22)15-20)14-18(23)16-21/h17-18,20-23H,2-16H2,1H3/t17-,18-/m0/s1
InChIKeyMVKAHJLPJBMCFN-ROUUACIJSA-N
XLogP1.92
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[dodecyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 98095005
3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol
CID 101275334
1-[decyl-[3-[decyl-[3-[decyl-[3-[dodecyl(2-hydroxyethyl)amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-3-[dodecyl(2-hydroxyethyl)amino]propan-2-ol
CID 139686343
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[2-hydroxybutyl(pentyl)amino]butan-2-ol
CID 23423727
3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol
CID 76710397
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
1-[2-hydroxyethyl(octyl)amino]butan-2-ol
CID 23423733
1-(dipentylamino)butan-2-ol
CID 21496903
3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2,3-dihydroxypropyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176644819
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
3-[3-(diethylamino)propyl-ethylamino]propane-1,2-diol
CID 102995838

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol (CID 91864838) is (2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol is CCCCCCCCCCCCN(C[C@H](O)CO)C[C@H](O)CO.
What is the InChIKey of (2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol?
The InChIKey is MVKAHJLPJBMCFN-ROUUACIJSA-N. The full InChI is InChI=1S/C18H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(22)15-20)14-18(23)16-21/h17-18,20-23H,2-16H2,1H3/t17-,18-/m0/s1.
What are the key properties of (2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol?
(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol has a molecular weight of 333.51 g/mol, XLogP of 1.92, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol is sourced from PubChem (CID 91864838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).