3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine

C25H34N2 — CID 21033543

IUPAC3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine
SMILESCCCCCC(=N\c1cc(C)cc(C)c1)/C(CC)=N/c1cc(C)cc(C)c1
InChIInChI=1S/C25H34N2/c1-7-9-10-11-25(27-23-16-20(5)13-21(6)17-23)24(8-2)26-22-14-18(3)12-19(4)15-22/h12-17H,7-11H2,1-6H3/b26-24+,27-25+
InChIKeyWDQNYIBCLQANSQ-OWUYFMIJSA-N
MW362.56 g/mol
LogP7.76
Rot. Bonds8

About 3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine

3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine (PubChem CID 21033543) has the molecular formula C25H34N2 and a molecular weight of 362.56 g/mol. Its IUPAC name is 3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine.

Molecular Properties

Compound Name3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine
PubChem CID21033543
Molecular FormulaC25H34N2
Molecular Weight362.56 g/mol
Exact Mass362.27
IUPAC Name3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine
SMILESCCCCCC(=N\c1cc(C)cc(C)c1)/C(CC)=N/c1cc(C)cc(C)c1
InChIInChI=1S/C25H34N2/c1-7-9-10-11-25(27-23-16-20(5)13-21(6)17-23)24(8-2)26-22-14-18(3)12-19(4)15-22/h12-17H,7-11H2,1-6H3/b26-24+,27-25+
InChIKeyWDQNYIBCLQANSQ-OWUYFMIJSA-N
XLogP7.76
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 57.76
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

6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine
CID 87911673
6-N-(3,4-diethylphenyl)-5-N-(3,5-dimethylphenyl)tetradecane-5,6-diimine
CID 87911617
(Z)-4-N,5-N-bis(3,5-dimethylphenyl)undec-2-ene-4,5-diimine
CID 87912225
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
5-N-(3,4-dimethylphenyl)-6-N-(3,5-dimethylphenyl)decane-5,6-diimine;nickel
CID 87874872
3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine
CID 87874647
6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium
CID 87901192
3-N,4-N-diphenyldecane-3,4-diimine;palladium
CID 87876539
3-N,4-N-diphenyldecane-3,4-diimine;nickel
CID 87875369
(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87911593
3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine
CID 21033316
3-N,4-N-bis(3,4-diethylphenyl)decane-3,4-diimine
CID 21033322

Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine?
The IUPAC name of 3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine (CID 21033543) is 3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine.
What is the SMILES notation for 3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine?
The canonical SMILES for 3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine is CCCCCC(=N\c1cc(C)cc(C)c1)/C(CC)=N/c1cc(C)cc(C)c1.
What is the InChIKey of 3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine?
The InChIKey is WDQNYIBCLQANSQ-OWUYFMIJSA-N. The full InChI is InChI=1S/C25H34N2/c1-7-9-10-11-25(27-23-16-20(5)13-21(6)17-23)24(8-2)26-22-14-18(3)12-19(4)15-22/h12-17H,7-11H2,1-6H3/b26-24+,27-25+.
What are the key properties of 3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine?
3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine has a molecular weight of 362.56 g/mol, XLogP of 7.76, 8 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(3,5-dimethylphenyl)nonane-3,4-diimine is sourced from PubChem (CID 21033543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).