2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine

C19H39N3O2 — CID 46832081

IUPAC2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)N=C(N)N
InChIInChI=1S/C19H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)17(16-23)22-19(20)21/h14-15,17-18,23-24H,2-13,16H2,1H3,(H4,20,21,22)/b15-14+/t17-,18+/m1/s1
InChIKeyKZMZOFCREKHNQL-MCXRAWCPSA-N
MW341.54 g/mol
LogP3.24
Rot. Bonds16

About 2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine

2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine (PubChem CID 46832081) has the molecular formula C19H39N3O2 and a molecular weight of 341.54 g/mol. Its IUPAC name is 2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine.

Molecular Properties

Compound Name2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine
PubChem CID46832081
Molecular FormulaC19H39N3O2
Molecular Weight341.54 g/mol
Exact Mass341.30
IUPAC Name2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)N=C(N)N
InChIInChI=1S/C19H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)17(16-23)22-19(20)21/h14-15,17-18,23-24H,2-13,16H2,1H3,(H4,20,21,22)/b15-14+/t17-,18+/m1/s1
InChIKeyKZMZOFCREKHNQL-MCXRAWCPSA-N
XLogP3.24
TPSA104.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol
CID 140541829
(E,2R,3R,4R)-octadec-5-ene-1,2,3,4-tetrol
CID 102459917
[(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium
CID 126961029
(E,2S)-dec-3-ene-1,2-diol
CID 101192698
undec-3-en-2-ol
CID 174515693
[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium
CID 124542759
propane-1,2,3-triol;tridec-2-ene
CID 159701393
(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
CID 87803016

Frequently Asked Questions

What is the IUPAC name of 2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine?
The IUPAC name of 2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine (CID 46832081) is 2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine.
What is the SMILES notation for 2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine?
The canonical SMILES for 2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine is CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)N=C(N)N.
What is the InChIKey of 2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine?
The InChIKey is KZMZOFCREKHNQL-MCXRAWCPSA-N. The full InChI is InChI=1S/C19H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)17(16-23)22-19(20)21/h14-15,17-18,23-24H,2-13,16H2,1H3,(H4,20,21,22)/b15-14+/t17-,18+/m1/s1.
What are the key properties of 2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine?
2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine has a molecular weight of 341.54 g/mol, XLogP of 3.24, 16 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine is sourced from PubChem (CID 46832081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).