3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine

C32H48N2 — CID 21033316

IUPAC3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine
SMILESCCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CC)=N/c1ccc(CC)c(CC)c1
InChIInChI=1S/C32H48N2/c1-7-13-14-15-16-17-18-32(34-30-22-20-26(9-3)28(11-5)24-30)31(12-6)33-29-21-19-25(8-2)27(10-4)23-29/h19-24H,7-18H2,1-6H3/b33-31+,34-32+
InChIKeyVJFLLTJQNJATMT-FMWAKIAMSA-N
MW460.75 g/mol
LogP9.94
Rot. Bonds15

About 3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine

3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine (PubChem CID 21033316) has the molecular formula C32H48N2 and a molecular weight of 460.75 g/mol. Its IUPAC name is 3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine.

Molecular Properties

Compound Name3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine
PubChem CID21033316
Molecular FormulaC32H48N2
Molecular Weight460.75 g/mol
Exact Mass460.38
IUPAC Name3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine
SMILESCCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CC)=N/c1ccc(CC)c(CC)c1
InChIInChI=1S/C32H48N2/c1-7-13-14-15-16-17-18-32(34-30-22-20-26(9-3)28(11-5)24-30)31(12-6)33-29-21-19-25(8-2)27(10-4)23-29/h19-24H,7-18H2,1-6H3/b33-31+,34-32+
InChIKeyVJFLLTJQNJATMT-FMWAKIAMSA-N
XLogP9.94
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-N,4-N-bis(3,4-diethylphenyl)decane-3,4-diimine
CID 21033322
6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel
CID 87875400
9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel
CID 87911686
5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel
CID 87911004
5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;palladium
CID 87875150
6-N-(3,4-diethylphenyl)-5-N-(3,5-dimethylphenyl)tetradecane-5,6-diimine
CID 87911617
2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine
CID 21033373
7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
CID 21033446
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211

Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine?
The IUPAC name of 3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine (CID 21033316) is 3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine.
What is the SMILES notation for 3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine?
The canonical SMILES for 3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine is CCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CC)=N/c1ccc(CC)c(CC)c1.
What is the InChIKey of 3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine?
The InChIKey is VJFLLTJQNJATMT-FMWAKIAMSA-N. The full InChI is InChI=1S/C32H48N2/c1-7-13-14-15-16-17-18-32(34-30-22-20-26(9-3)28(11-5)24-30)31(12-6)33-29-21-19-25(8-2)27(10-4)23-29/h19-24H,7-18H2,1-6H3/b33-31+,34-32+.
What are the key properties of 3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine?
3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine has a molecular weight of 460.75 g/mol, XLogP of 9.94, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine is sourced from PubChem (CID 21033316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).