1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine

C27H58N2 — CID 158757801

IUPAC1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CC)CC(C)N(CC)CC
InChIInChI=1S/C27H58N2/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(7-2)26-27(5)29(8-3)9-4/h27H,6-26H2,1-5H3
InChIKeyOKHNSJLTCIWPDF-UHFFFAOYSA-N
MW410.78 g/mol
LogP8.30
Rot. Bonds23

About 1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine

1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine (PubChem CID 158757801) has the molecular formula C27H58N2 and a molecular weight of 410.78 g/mol. Its IUPAC name is 1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine
PubChem CID158757801
Molecular FormulaC27H58N2
Molecular Weight410.78 g/mol
Exact Mass410.46
IUPAC Name1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CC)CC(C)N(CC)CC
InChIInChI=1S/C27H58N2/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(7-2)26-27(5)29(8-3)9-4/h27H,6-26H2,1-5H3
InChIKeyOKHNSJLTCIWPDF-UHFFFAOYSA-N
XLogP8.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.78
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[docosyl(ethyl)amino]ethane-1,1-diol
CID 175231954
N-ethyl-N,2-dihexyldecan-1-amine
CID 139891233
2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride
CID 173150184
N,N-bis(2-methylpropyl)octan-1-amine
CID 3790364
N-hexyl-N-(2-methylpropyl)hexan-1-amine
CID 54055603
N,N-bis(2-methylpropyl)dodecan-1-amine
CID 14389650
N,N-bis(2-methylpropyl)decan-1-amine
CID 11265686
N-heptyl-N-(2-methylpropyl)octan-1-amine
CID 6425714
N-ethyl-N-propyldecan-1-amine
CID 56933807
N,N,N'-triethyl-N'-tetradecylpropane-1,3-diamine
CID 19837420
N-butyl-N-ethylbutan-1-amine;N-ethyl-N-pentylpentan-1-amine
CID 160957267
11-methyl-N-(11-methyldodecyl)-N-pentyldodecan-1-amine
CID 139722518

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine?
The IUPAC name of 1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine (CID 158757801) is 1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine.
What is the SMILES notation for 1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine?
The canonical SMILES for 1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine is CCCCCCCCCCCCCCCCCCN(CC)CC(C)N(CC)CC.
What is the InChIKey of 1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine?
The InChIKey is OKHNSJLTCIWPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N2/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(7-2)26-27(5)29(8-3)9-4/h27H,6-26H2,1-5H3.
What are the key properties of 1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine?
1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine has a molecular weight of 410.78 g/mol, XLogP of 8.30, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine is sourced from PubChem (CID 158757801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).