N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine

C23H38N2O — CID 123621725

IUPACN'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC1OC1NCCN
InChIInChI=1S/C23H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(26-22)25-21-20-24/h3-4,6-7,9-10,12-13,15-16,22-23,25H,2,5,8,11,14,17-21,24H2,1H3
InChIKeyCCUSYYSFQZFHIC-UHFFFAOYSA-N
MW358.57 g/mol
LogP5.18
Rot. Bonds16

About N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine

N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine (PubChem CID 123621725) has the molecular formula C23H38N2O and a molecular weight of 358.57 g/mol. Its IUPAC name is N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine
PubChem CID123621725
Molecular FormulaC23H38N2O
Molecular Weight358.57 g/mol
Exact Mass358.30
IUPAC NameN'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC1OC1NCCN
InChIInChI=1S/C23H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(26-22)25-21-20-24/h3-4,6-7,9-10,12-13,15-16,22-23,25H,2,5,8,11,14,17-21,24H2,1H3
InChIKeyCCUSYYSFQZFHIC-UHFFFAOYSA-N
XLogP5.18
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine (CID 123621725) is N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine is CCC=CCC=CCC=CCC=CCC=CCCCC1OC1NCCN.
What is the InChIKey of N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine?
The InChIKey is CCUSYYSFQZFHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(26-22)25-21-20-24/h3-4,6-7,9-10,12-13,15-16,22-23,25H,2,5,8,11,14,17-21,24H2,1H3.
What are the key properties of N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine?
N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine has a molecular weight of 358.57 g/mol, XLogP of 5.18, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-nonadeca-4,7,10,13,16-pentaenyloxiran-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 123621725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).