(E)-18-(dibenzylamino)octadec-12-enoic acid

C32H47NO2 — CID 18512777

IUPAC(E)-18-(dibenzylamino)octadec-12-enoic acid
SMILESO=C(O)CCCCCCCCCC/C=C/CCCCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H47NO2/c34-32(35)26-20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-27-33(28-30-22-16-14-17-23-30)29-31-24-18-15-19-25-31/h5,7,14-19,22-25H,1-4,6,8-13,20-21,26-29H2,(H,34,35)/b7-5+
InChIKeyBWZFDGXCYBOYHX-FNORWQNLSA-N
MW477.73 g/mol
LogP8.79
Rot. Bonds21

About (E)-18-(dibenzylamino)octadec-12-enoic acid

(E)-18-(dibenzylamino)octadec-12-enoic acid (PubChem CID 18512777) has the molecular formula C32H47NO2 and a molecular weight of 477.73 g/mol. Its IUPAC name is (E)-18-(dibenzylamino)octadec-12-enoic acid.

Molecular Properties

Compound Name(E)-18-(dibenzylamino)octadec-12-enoic acid
PubChem CID18512777
Molecular FormulaC32H47NO2
Molecular Weight477.73 g/mol
Exact Mass477.36
IUPAC Name(E)-18-(dibenzylamino)octadec-12-enoic acid
SMILESO=C(O)CCCCCCCCCC/C=C/CCCCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H47NO2/c34-32(35)26-20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-27-33(28-30-22-16-14-17-23-30)29-31-24-18-15-19-25-31/h5,7,14-19,22-25H,1-4,6,8-13,20-21,26-29H2,(H,34,35)/b7-5+
InChIKeyBWZFDGXCYBOYHX-FNORWQNLSA-N
XLogP8.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid
CID 123861162
6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol
CID 168891926
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
azane;3-(dibenzylamino)propanoic acid
CID 162310692
(Z)-18-(diethylamino)octadec-9-enoic acid
CID 87447290
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
octadec-9-enoic acid;phenylmethanol
CID 67916229
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid
CID 145180691

Frequently Asked Questions

What is the IUPAC name of (E)-18-(dibenzylamino)octadec-12-enoic acid?
The IUPAC name of (E)-18-(dibenzylamino)octadec-12-enoic acid (CID 18512777) is (E)-18-(dibenzylamino)octadec-12-enoic acid.
What is the SMILES notation for (E)-18-(dibenzylamino)octadec-12-enoic acid?
The canonical SMILES for (E)-18-(dibenzylamino)octadec-12-enoic acid is O=C(O)CCCCCCCCCC/C=C/CCCCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (E)-18-(dibenzylamino)octadec-12-enoic acid?
The InChIKey is BWZFDGXCYBOYHX-FNORWQNLSA-N. The full InChI is InChI=1S/C32H47NO2/c34-32(35)26-20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-27-33(28-30-22-16-14-17-23-30)29-31-24-18-15-19-25-31/h5,7,14-19,22-25H,1-4,6,8-13,20-21,26-29H2,(H,34,35)/b7-5+.
What are the key properties of (E)-18-(dibenzylamino)octadec-12-enoic acid?
(E)-18-(dibenzylamino)octadec-12-enoic acid has a molecular weight of 477.73 g/mol, XLogP of 8.79, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-18-(dibenzylamino)octadec-12-enoic acid is sourced from PubChem (CID 18512777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).