(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol

C18H39NO3 — CID 129387119

IUPAC(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
SMILESCCCCCCCCCC[C@H](O)CN(C[C@H](C)O)C[C@@H](C)O
InChIInChI=1S/C18H39NO3/c1-4-5-6-7-8-9-10-11-12-18(22)15-19(13-16(2)20)14-17(3)21/h16-18,20-22H,4-15H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyLFPZGOJEBFIUNK-KSZLIROESA-N
MW317.51 g/mol
LogP2.94
Rot. Bonds15

About (2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol

(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol (PubChem CID 129387119) has the molecular formula C18H39NO3 and a molecular weight of 317.51 g/mol. Its IUPAC name is (2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
PubChem CID129387119
Molecular FormulaC18H39NO3
Molecular Weight317.51 g/mol
Exact Mass317.29
IUPAC Name(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
SMILESCCCCCCCCCC[C@H](O)CN(C[C@H](C)O)C[C@@H](C)O
InChIInChI=1S/C18H39NO3/c1-4-5-6-7-8-9-10-11-12-18(22)15-19(13-16(2)20)14-17(3)21/h16-18,20-22H,4-15H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyLFPZGOJEBFIUNK-KSZLIROESA-N
XLogP2.94
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.51
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol with MolForge

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Related Compounds

1-[2-hydroxyethyl(2-hydroxypropyl)amino]decan-2-ol
CID 155427539
1-(dibutylamino)undecan-2-ol
CID 101275149
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol
CID 139658623
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol
CID 171814651
1-[bis(1-hydroxyethyl)amino]hexadecan-2-ol
CID 57193035
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
1-[6-[2-hydroxynonyl(methyl)amino]hexyl-methylamino]nonan-2-ol
CID 21332463
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol (CID 129387119) is (2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol is CCCCCCCCCC[C@H](O)CN(C[C@H](C)O)C[C@@H](C)O.
What is the InChIKey of (2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol?
The InChIKey is LFPZGOJEBFIUNK-KSZLIROESA-N. The full InChI is InChI=1S/C18H39NO3/c1-4-5-6-7-8-9-10-11-12-18(22)15-19(13-16(2)20)14-17(3)21/h16-18,20-22H,4-15H2,1-3H3/t16-,17+,18-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol?
(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol has a molecular weight of 317.51 g/mol, XLogP of 2.94, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol is sourced from PubChem (CID 129387119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).