N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid

C22H47N3O2 — CID 6441410

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCN
InChIInChI=1S/C18H34O2.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,1-6H2/b10-9-;
InChIKeyPYBPYUAKCDQFCS-KVVVOXFISA-N
MW385.64 g/mol
LogP4.60
Rot. Bonds19

About N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid

N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid (PubChem CID 6441410) has the molecular formula C22H47N3O2 and a molecular weight of 385.64 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid
PubChem CID6441410
Molecular FormulaC22H47N3O2
Molecular Weight385.64 g/mol
Exact Mass385.37
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCN
InChIInChI=1S/C18H34O2.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,1-6H2/b10-9-;
InChIKeyPYBPYUAKCDQFCS-KVVVOXFISA-N
XLogP4.60
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 54.60
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

N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid
CID 174758491
bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
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
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid (CID 6441410) is N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCN.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid?
The InChIKey is PYBPYUAKCDQFCS-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,1-6H2/b10-9-;.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid?
N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid has a molecular weight of 385.64 g/mol, XLogP of 4.60, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6441410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).