(2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol

C25H45NO3 — CID 56653266

IUPAC(2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol
SMILESCCCCCCCCCCCCCC[C@@H](NCc1ccccc1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C25H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(25(29)24(28)21-27)26-20-22-17-14-13-15-18-22/h13-15,17-18,23-29H,2-12,16,19-21H2,1H3/t23-,24+,25+/m1/s1
InChIKeyGYJTYYKILHUXHS-DSITVLBTSA-N
MW407.64 g/mol
LogP4.95
Rot. Bonds19

About (2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol

(2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol (PubChem CID 56653266) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is (2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol.

Molecular Properties

Compound Name(2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol
PubChem CID56653266
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Name(2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol
SMILESCCCCCCCCCCCCCC[C@@H](NCc1ccccc1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C25H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(25(29)24(28)21-27)26-20-22-17-14-13-15-18-22/h13-15,17-18,23-29H,2-12,16,19-21H2,1H3/t23-,24+,25+/m1/s1
InChIKeyGYJTYYKILHUXHS-DSITVLBTSA-N
XLogP4.95
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-N-benzylheptan-2-amine
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(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol
CID 90358448
1-N'-benzyl-1-N-ethyloctane-1,1-diamine
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(2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol
CID 15984856
1-(benzylamino)octan-2-ol
CID 71341698
1-(benzylamino)decan-2-ol
CID 42614665
(2S)-1-(benzylamino)dodecan-2-ol
CID 98082078
4-(benzylamino)hexan-3-ol
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CID 70526440

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol?
The IUPAC name of (2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol (CID 56653266) is (2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol.
What is the SMILES notation for (2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol?
The canonical SMILES for (2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol is CCCCCCCCCCCCCC[C@@H](NCc1ccccc1)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol?
The InChIKey is GYJTYYKILHUXHS-DSITVLBTSA-N. The full InChI is InChI=1S/C25H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(25(29)24(28)21-27)26-20-22-17-14-13-15-18-22/h13-15,17-18,23-29H,2-12,16,19-21H2,1H3/t23-,24+,25+/m1/s1.
What are the key properties of (2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol?
(2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol has a molecular weight of 407.64 g/mol, XLogP of 4.95, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol is sourced from PubChem (CID 56653266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).