N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid

C22H45N3O2 — CID 20502869

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)O.NCCNCCN
InChIInChI=1S/C18H32O2.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/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);7H,1-6H2/b7-6+,10-9+;
InChIKeyOXZRPPXIORSVDR-JRYFSKGNSA-N
MW383.62 g/mol
LogP4.38
Rot. Bonds18

About N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid

N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid (PubChem CID 20502869) has the molecular formula C22H45N3O2 and a molecular weight of 383.62 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid
PubChem CID20502869
Molecular FormulaC22H45N3O2
Molecular Weight383.62 g/mol
Exact Mass383.35
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)O.NCCNCCN
InChIInChI=1S/C18H32O2.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/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);7H,1-6H2/b7-6+,10-9+;
InChIKeyOXZRPPXIORSVDR-JRYFSKGNSA-N
XLogP4.38
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.62
LogP ≤ 54.38
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

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CID 6441885
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CID 6441406
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CID 6441827
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CID 6455972
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CID 44235175
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CID 46852951

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid (CID 20502869) is N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid is CCCCC/C=C/C/C=C/CCCCCCCC(=O)O.NCCNCCN.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid?
The InChIKey is OXZRPPXIORSVDR-JRYFSKGNSA-N. The full InChI is InChI=1S/C18H32O2.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/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);7H,1-6H2/b7-6+,10-9+;.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid?
N'-(2-aminoethyl)ethane-1,2-diamine;(9E,12E)-octadeca-9,12-dienoic acid has a molecular weight of 383.62 g/mol, XLogP of 4.38, 18 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;(9E,12E)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 20502869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).