3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine

C35H74N2O2 — CID 58492023

IUPAC3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine
SMILESCCCCCCCCCCCCOCC(CCCCCCCOCCCCCC)(CCN(C)C)CCN(C)C
InChIInChI=1S/C35H74N2O2/c1-7-9-11-13-14-15-16-17-20-25-33-39-34-35(27-29-36(3)4,28-30-37(5)6)26-22-19-18-21-24-32-38-31-23-12-10-8-2/h7-34H2,1-6H3
InChIKeyWJXNGKNZNGBKIE-UHFFFAOYSA-N
MW554.99 g/mol
LogP9.75
Rot. Bonds32

About 3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine

3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine (PubChem CID 58492023) has the molecular formula C35H74N2O2 and a molecular weight of 554.99 g/mol. Its IUPAC name is 3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine.

Molecular Properties

Compound Name3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine
PubChem CID58492023
Molecular FormulaC35H74N2O2
Molecular Weight554.99 g/mol
Exact Mass554.58
IUPAC Name3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine
SMILESCCCCCCCCCCCCOCC(CCCCCCCOCCCCCC)(CCN(C)C)CCN(C)C
InChIInChI=1S/C35H74N2O2/c1-7-9-11-13-14-15-16-17-20-25-33-39-34-35(27-29-36(3)4,28-30-37(5)6)26-22-19-18-21-24-32-38-31-23-12-10-8-2/h7-34H2,1-6H3
InChIKeyWJXNGKNZNGBKIE-UHFFFAOYSA-N
XLogP9.75
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.99
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-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-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine?
The IUPAC name of 3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine (CID 58492023) is 3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine.
What is the SMILES notation for 3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine?
The canonical SMILES for 3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine is CCCCCCCCCCCCOCC(CCCCCCCOCCCCCC)(CCN(C)C)CCN(C)C.
What is the InChIKey of 3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine?
The InChIKey is WJXNGKNZNGBKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H74N2O2/c1-7-9-11-13-14-15-16-17-20-25-33-39-34-35(27-29-36(3)4,28-30-37(5)6)26-22-19-18-21-24-32-38-31-23-12-10-8-2/h7-34H2,1-6H3.
What are the key properties of 3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine?
3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine has a molecular weight of 554.99 g/mol, XLogP of 9.75, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecoxymethyl)-3-(7-hexoxyheptyl)-N,N,N',N'-tetramethylpentane-1,5-diamine is sourced from PubChem (CID 58492023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).