3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine

C39H82N2O2 — CID 58492005

IUPAC3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine
SMILESCCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CCN(C)C)CCN(C)C
InChIInChI=1S/C39H82N2O2/c1-7-9-11-13-14-15-16-17-18-20-25-29-37-43-38-39(31-33-40(3)4,32-34-41(5)6)30-26-22-19-21-24-28-36-42-35-27-23-12-10-8-2/h7-38H2,1-6H3
InChIKeyGPSXZHQWQYEZAK-UHFFFAOYSA-N
MW611.10 g/mol
LogP11.31
Rot. Bonds36

About 3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine

3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine (PubChem CID 58492005) has the molecular formula C39H82N2O2 and a molecular weight of 611.10 g/mol. Its IUPAC name is 3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine.

Molecular Properties

Compound Name3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine
PubChem CID58492005
Molecular FormulaC39H82N2O2
Molecular Weight611.10 g/mol
Exact Mass610.64
IUPAC Name3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine
SMILESCCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CCN(C)C)CCN(C)C
InChIInChI=1S/C39H82N2O2/c1-7-9-11-13-14-15-16-17-18-20-25-29-37-43-38-39(31-33-40(3)4,32-34-41(5)6)30-26-22-19-21-24-28-36-42-35-27-23-12-10-8-2/h7-38H2,1-6H3
InChIKeyGPSXZHQWQYEZAK-UHFFFAOYSA-N
XLogP11.31
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.10
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine?
The IUPAC name of 3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine (CID 58492005) is 3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine.
What is the SMILES notation for 3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine?
The canonical SMILES for 3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine is CCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CCN(C)C)CCN(C)C.
What is the InChIKey of 3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine?
The InChIKey is GPSXZHQWQYEZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H82N2O2/c1-7-9-11-13-14-15-16-17-18-20-25-29-37-43-38-39(31-33-40(3)4,32-34-41(5)6)30-26-22-19-21-24-28-36-42-35-27-23-12-10-8-2/h7-38H2,1-6H3.
What are the key properties of 3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine?
3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine has a molecular weight of 611.10 g/mol, XLogP of 11.31, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-3-(tetradecoxymethyl)pentane-1,5-diamine is sourced from PubChem (CID 58492005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).