N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid

C24H52N4O2 — CID 6455972

IUPACN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCNCCN
InChIInChI=1S/C18H34O2.C6H18N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-3-9-5-6-10-4-2-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);9-10H,1-8H2/b10-9-;
InChIKeyURYCKQULNLXTPQ-KVVVOXFISA-N
MW428.71 g/mol
LogP4.19
Rot. Bonds22

About N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid

N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid (PubChem CID 6455972) has the molecular formula C24H52N4O2 and a molecular weight of 428.71 g/mol. Its IUPAC name is N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound NameN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid
PubChem CID6455972
Molecular FormulaC24H52N4O2
Molecular Weight428.71 g/mol
Exact Mass428.41
IUPAC NameN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCNCCN
InChIInChI=1S/C18H34O2.C6H18N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-3-9-5-6-10-4-2-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);9-10H,1-8H2/b10-9-;
InChIKeyURYCKQULNLXTPQ-KVVVOXFISA-N
XLogP4.19
TPSA113.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.71
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid?
The IUPAC name of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid (CID 6455972) is N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid.
What is the SMILES notation for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid?
The canonical SMILES for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCNCCN.
What is the InChIKey of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid?
The InChIKey is URYCKQULNLXTPQ-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C6H18N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-3-9-5-6-10-4-2-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);9-10H,1-8H2/b10-9-;.
What are the key properties of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid?
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid has a molecular weight of 428.71 g/mol, XLogP of 4.19, 22 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6455972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).