(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol

C32H51NO2 — CID 102452304

IUPAC(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@@H](O)C[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H51NO2/c1-3-4-5-6-7-8-9-10-11-12-19-24-31(34)25-32(35)28(2)33(26-29-20-15-13-16-21-29)27-30-22-17-14-18-23-30/h13-18,20-23,28,31-32,34-35H,3-12,19,24-27H2,1-2H3/t28-,31+,32-/m0/s1
InChIKeyBTPGFOIHGHUJPU-YXQUNVLPSA-N
MW481.77 g/mol
LogP7.89
Rot. Bonds20

About (2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol

(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol (PubChem CID 102452304) has the molecular formula C32H51NO2 and a molecular weight of 481.77 g/mol. Its IUPAC name is (2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol.

Molecular Properties

Compound Name(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol
PubChem CID102452304
Molecular FormulaC32H51NO2
Molecular Weight481.77 g/mol
Exact Mass481.39
IUPAC Name(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@@H](O)C[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H51NO2/c1-3-4-5-6-7-8-9-10-11-12-19-24-31(34)25-32(35)28(2)33(26-29-20-15-13-16-21-29)27-30-22-17-14-18-23-30/h13-18,20-23,28,31-32,34-35H,3-12,19,24-27H2,1-2H3/t28-,31+,32-/m0/s1
InChIKeyBTPGFOIHGHUJPU-YXQUNVLPSA-N
XLogP7.89
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4-(dibenzylamino)icosan-5-ol
CID 58743391
1,1-diphenyltetradecan-3-ol
CID 102298194
N-benzyl-N-pentadecan-2-ylpentadecan-2-amine
CID 90045050
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one
CID 89480339
7-octadecyl-1-phenylpentacosan-2-ol
CID 162497246
(2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine
CID 14791984
1-nitroso-1-phenyldecan-3-ol
CID 56975349
(3S,5S)-2-methylundecane-3,5-diol
CID 14784007
N-benzyl-N-methylheptan-2-amine
CID 101048002
2-methyl-1-phenyltetradecan-3-ol;hydrate
CID 173347610
bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
CID 173037592

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol?
The IUPAC name of (2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol (CID 102452304) is (2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol.
What is the SMILES notation for (2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol?
The canonical SMILES for (2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol is CCCCCCCCCCCCC[C@@H](O)C[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol?
The InChIKey is BTPGFOIHGHUJPU-YXQUNVLPSA-N. The full InChI is InChI=1S/C32H51NO2/c1-3-4-5-6-7-8-9-10-11-12-19-24-31(34)25-32(35)28(2)33(26-29-20-15-13-16-21-29)27-30-22-17-14-18-23-30/h13-18,20-23,28,31-32,34-35H,3-12,19,24-27H2,1-2H3/t28-,31+,32-/m0/s1.
What are the key properties of (2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol?
(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol has a molecular weight of 481.77 g/mol, XLogP of 7.89, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol is sourced from PubChem (CID 102452304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).