N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid

C55H109NO2 — CID 173229029

IUPACN-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
SMILESCCCCCCCCC=CCCCCCCCCN(C)CCCCCCCCC=CCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C37H73N.C18H36O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18-21H,4-17,22-37H2,1-3H3;2-17H2,1H3,(H,19,20)
InChIKeyABELVVIISWTBPM-UHFFFAOYSA-N
MW816.48 g/mol
LogP19.33
Rot. Bonds48

About N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid

N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid (PubChem CID 173229029) has the molecular formula C55H109NO2 and a molecular weight of 816.48 g/mol. Its IUPAC name is N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid.

Molecular Properties

Compound NameN-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
PubChem CID173229029
Molecular FormulaC55H109NO2
Molecular Weight816.48 g/mol
Exact Mass815.85
IUPAC NameN-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
SMILESCCCCCCCCC=CCCCCCCCCN(C)CCCCCCCCC=CCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C37H73N.C18H36O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18-21H,4-17,22-37H2,1-3H3;2-17H2,1H3,(H,19,20)
InChIKeyABELVVIISWTBPM-UHFFFAOYSA-N
XLogP19.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.48
LogP ≤ 519.33
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

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid?
The IUPAC name of N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid (CID 173229029) is N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid.
What is the SMILES notation for N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid?
The canonical SMILES for N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid is CCCCCCCCC=CCCCCCCCCN(C)CCCCCCCCC=CCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid?
The InChIKey is ABELVVIISWTBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73N.C18H36O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18-21H,4-17,22-37H2,1-3H3;2-17H2,1H3,(H,19,20).
What are the key properties of N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid?
N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid has a molecular weight of 816.48 g/mol, XLogP of 19.33, 48 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid is sourced from PubChem (CID 173229029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).