(2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol

C37H75NO3 — CID 46235330

IUPAC(2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol
SMILESC=C(CCCCCCCCCCCCCCCCC)N[C@H](CO)[C@@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO3/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-34(3)38-35(33-39)37(41)36(40)32-30-28-26-24-22-17-15-13-11-9-7-5-2/h35-41H,3-33H2,1-2H3/t35-,36-,37-/m1/s1
InChIKeyRBWLJWAKZNSNSG-KESADLGGSA-N
MW582.01 g/mol
LogP10.53
Rot. Bonds34

About (2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol

(2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol (PubChem CID 46235330) has the molecular formula C37H75NO3 and a molecular weight of 582.01 g/mol. Its IUPAC name is (2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol
PubChem CID46235330
Molecular FormulaC37H75NO3
Molecular Weight582.01 g/mol
Exact Mass581.57
IUPAC Name(2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol
SMILESC=C(CCCCCCCCCCCCCCCCC)N[C@H](CO)[C@@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO3/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-34(3)38-35(33-39)37(41)36(40)32-30-28-26-24-22-17-15-13-11-9-7-5-2/h35-41H,3-33H2,1-2H3/t35-,36-,37-/m1/s1
InChIKeyRBWLJWAKZNSNSG-KESADLGGSA-N
XLogP10.53
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.01
LogP ≤ 510.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol with MolForge

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Launch Full Analysis

Related Compounds

N-stearyl-phytosphingosine
CID 129775516
2-(Octadecylamino)octadecane-1,3,4-triol
CID 74316897
2-(3-Hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol
CID 89098944
(2S,3S)-4-[(2S,3S,4R)-2-(heptacos-1-en-2-ylamino)-3,4-dihydroxyhexoxy]butane-1,2,3-triol
CID 117796915
(2S,3S)-4-[(2S,3S,4R)-2-(heptacos-1-en-2-ylamino)-3,4-dihydroxyoctadecoxy]butane-1,2,3-triol
CID 124130015
2-(Hexacosylamino)octadecane-1,3,4-triol
CID 130385037
(2S,3S,4R)-2-[[(Z)-octadec-9-enyl]amino]octadecane-1,3,4-triol
CID 141584268
(2S,3S,4R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3,4-triol
CID 141584269
(2S,3S,4R)-2-(hexadecylamino)octadecane-1,3,4-triol
CID 141584270
2-(Nonadecan-3-ylamino)hexadec-1-en-3-ol
CID 143093240
6-(Non-1-en-2-ylamino)hexane-1,2,3,4,5-pentol
CID 147559887
(2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol
CID 151751509

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol?
The IUPAC name of (2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol (CID 46235330) is (2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol.
What is the SMILES notation for (2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol?
The canonical SMILES for (2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol is C=C(CCCCCCCCCCCCCCCCC)N[C@H](CO)[C@@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of (2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol?
The InChIKey is RBWLJWAKZNSNSG-KESADLGGSA-N. The full InChI is InChI=1S/C37H75NO3/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-34(3)38-35(33-39)37(41)36(40)32-30-28-26-24-22-17-15-13-11-9-7-5-2/h35-41H,3-33H2,1-2H3/t35-,36-,37-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol?
(2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol has a molecular weight of 582.01 g/mol, XLogP of 10.53, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(nonadec-1-en-2-ylamino)octadecane-1,3,4-triol is sourced from PubChem (CID 46235330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).