(2S,3S)-1-benzyliminoheptadecane-2,3-diol

C24H41NO2 — CID 134845816

IUPAC(2S,3S)-1-benzyliminoheptadecane-2,3-diol
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O)/C=N/Cc1ccccc1
InChIInChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(26)24(27)21-25-20-22-17-14-13-15-18-22/h13-15,17-18,21,23-24,26-27H,2-12,16,19-20H2,1H3/b25-21+/t23-,24-/m0/s1
InChIKeySULWMIIHFWADRB-UBYMJTJLSA-N
MW375.60 g/mol
LogP6.07
Rot. Bonds17

About (2S,3S)-1-benzyliminoheptadecane-2,3-diol

(2S,3S)-1-benzyliminoheptadecane-2,3-diol (PubChem CID 134845816) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is (2S,3S)-1-benzyliminoheptadecane-2,3-diol.

Molecular Properties

Compound Name(2S,3S)-1-benzyliminoheptadecane-2,3-diol
PubChem CID134845816
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name(2S,3S)-1-benzyliminoheptadecane-2,3-diol
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O)/C=N/Cc1ccccc1
InChIInChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(26)24(27)21-25-20-22-17-14-13-15-18-22/h13-15,17-18,21,23-24,26-27H,2-12,16,19-20H2,1H3/b25-21+/t23-,24-/m0/s1
InChIKeySULWMIIHFWADRB-UBYMJTJLSA-N
XLogP6.07
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z,12R)-N-[3-[benzyl(dimethyl)azaniumyl]propyl]-12-hydroxyoctadec-9-enimidate;hydrochloride
CID 170853835
(2R)-2-(butylideneamino)-2-phenylethanol
CID 12170642
N-ethylidene-1,2-dihydroxy-3-phenylpropanamine oxide
CID 129825249
5-Benzyliminopentan-1-ol
CID 130129561
(2S)-4-benzylimino-4-phenylbutan-2-ol
CID 134966557
(3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide
CID 135012952
N-{3-[Benzyl(dimethyl)azaniumyl]propyl}-9-hydroxyoctadecanimidate--hydrogen chloride (1/1)
CID 138401630
N-[3-[benzyl(dimethyl)azaniumyl]propyl]-18-hydroxyoctadecanimidate;hydrochloride
CID 170853830
(2S)-2-(2,2-dimethylpropylideneamino)-2-phenylethanol
CID 11310255
(2S)-2-(3-methylbutylideneamino)-2-phenylethanol
CID 11481144
9-[2-(2-Phenylethyl)pyrrol-2-yl]nonane-1,8-diol
CID 56977286
1-(Butylideneamino)-3-phenylpropan-2-ol
CID 57106205

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-benzyliminoheptadecane-2,3-diol?
The IUPAC name of (2S,3S)-1-benzyliminoheptadecane-2,3-diol (CID 134845816) is (2S,3S)-1-benzyliminoheptadecane-2,3-diol.
What is the SMILES notation for (2S,3S)-1-benzyliminoheptadecane-2,3-diol?
The canonical SMILES for (2S,3S)-1-benzyliminoheptadecane-2,3-diol is CCCCCCCCCCCCCC[C@H](O)[C@@H](O)/C=N/Cc1ccccc1.
What is the InChIKey of (2S,3S)-1-benzyliminoheptadecane-2,3-diol?
The InChIKey is SULWMIIHFWADRB-UBYMJTJLSA-N. The full InChI is InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(26)24(27)21-25-20-22-17-14-13-15-18-22/h13-15,17-18,21,23-24,26-27H,2-12,16,19-20H2,1H3/b25-21+/t23-,24-/m0/s1.
What are the key properties of (2S,3S)-1-benzyliminoheptadecane-2,3-diol?
(2S,3S)-1-benzyliminoheptadecane-2,3-diol has a molecular weight of 375.60 g/mol, XLogP of 6.07, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-benzyliminoheptadecane-2,3-diol is sourced from PubChem (CID 134845816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).