bis(octadec-9-enoic acid);propane-1,3-diamine

C39H78N2O4 — CID 173374697

IUPACbis(octadec-9-enoic acid);propane-1,3-diamine
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.NCCCN
InChIInChI=1S/2C18H34O2.C3H10N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-2-1-3-5/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H2
InChIKeyHDLBOHGQTWKFRG-UHFFFAOYSA-N
MW639.06 g/mol
LogP11.51
Rot. Bonds32

About bis(octadec-9-enoic acid);propane-1,3-diamine

bis(octadec-9-enoic acid);propane-1,3-diamine (PubChem CID 173374697) has the molecular formula C39H78N2O4 and a molecular weight of 639.06 g/mol. Its IUPAC name is bis(octadec-9-enoic acid);propane-1,3-diamine.

Molecular Properties

Compound Namebis(octadec-9-enoic acid);propane-1,3-diamine
PubChem CID173374697
Molecular FormulaC39H78N2O4
Molecular Weight639.06 g/mol
Exact Mass638.60
IUPAC Namebis(octadec-9-enoic acid);propane-1,3-diamine
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.NCCCN
InChIInChI=1S/2C18H34O2.C3H10N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-2-1-3-5/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H2
InChIKeyHDLBOHGQTWKFRG-UHFFFAOYSA-N
XLogP11.51
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 511.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
tris(2-aminoethanol);(Z)-octadec-9-enoic acid
CID 158956613
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
(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

Frequently Asked Questions

What is the IUPAC name of bis(octadec-9-enoic acid);propane-1,3-diamine?
The IUPAC name of bis(octadec-9-enoic acid);propane-1,3-diamine (CID 173374697) is bis(octadec-9-enoic acid);propane-1,3-diamine.
What is the SMILES notation for bis(octadec-9-enoic acid);propane-1,3-diamine?
The canonical SMILES for bis(octadec-9-enoic acid);propane-1,3-diamine is CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.NCCCN.
What is the InChIKey of bis(octadec-9-enoic acid);propane-1,3-diamine?
The InChIKey is HDLBOHGQTWKFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H34O2.C3H10N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-2-1-3-5/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H2.
What are the key properties of bis(octadec-9-enoic acid);propane-1,3-diamine?
bis(octadec-9-enoic acid);propane-1,3-diamine has a molecular weight of 639.06 g/mol, XLogP of 11.51, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadec-9-enoic acid);propane-1,3-diamine is sourced from PubChem (CID 173374697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).