N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine

C29H62N2 — CID 89346158

IUPACN-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine
SMILESCCCCCCCCC(CC)(CC)NCCNCCCC(CC)(CC)CCCCCC
InChIInChI=1S/C29H62N2/c1-7-13-15-17-18-20-24-29(11-5,12-6)31-27-26-30-25-21-23-28(9-3,10-4)22-19-16-14-8-2/h30-31H,7-27H2,1-6H3
InChIKeyNDQDAZLDBUZSDG-UHFFFAOYSA-N
MW438.83 g/mol
LogP9.03
Rot. Bonds24

About N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine

N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine (PubChem CID 89346158) has the molecular formula C29H62N2 and a molecular weight of 438.83 g/mol. Its IUPAC name is N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine
PubChem CID89346158
Molecular FormulaC29H62N2
Molecular Weight438.83 g/mol
Exact Mass438.49
IUPAC NameN-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine
SMILESCCCCCCCCC(CC)(CC)NCCNCCCC(CC)(CC)CCCCCC
InChIInChI=1S/C29H62N2/c1-7-13-15-17-18-20-24-29(11-5,12-6)31-27-26-30-25-21-23-28(9-3,10-4)22-19-16-14-8-2/h30-31H,7-27H2,1-6H3
InChIKeyNDQDAZLDBUZSDG-UHFFFAOYSA-N
XLogP9.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.83
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine?
The IUPAC name of N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine (CID 89346158) is N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine?
The canonical SMILES for N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine is CCCCCCCCC(CC)(CC)NCCNCCCC(CC)(CC)CCCCCC.
What is the InChIKey of N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine?
The InChIKey is NDQDAZLDBUZSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62N2/c1-7-13-15-17-18-20-24-29(11-5,12-6)31-27-26-30-25-21-23-28(9-3,10-4)22-19-16-14-8-2/h30-31H,7-27H2,1-6H3.
What are the key properties of N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine?
N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine has a molecular weight of 438.83 g/mol, XLogP of 9.03, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-diethyldecyl)-N'-(3-ethylundecan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 89346158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).