2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine

C48H80N2 — CID 21033913

IUPAC2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(CCCC)/C(C)=N/c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C48H80N2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-45-35-37-46(38-36-45)50-48(34-9-7-2)44(5)49-47-40-42(3)39-43(4)41-47/h35-41H,6-34H2,1-5H3/b49-44+,50-48+
InChIKeyUZUMHCSSSQIUCM-VSAWUASXSA-N
MW685.18 g/mol
LogP16.67
Rot. Bonds32

About 2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine

2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine (PubChem CID 21033913) has the molecular formula C48H80N2 and a molecular weight of 685.18 g/mol. Its IUPAC name is 2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine.

Molecular Properties

Compound Name2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine
PubChem CID21033913
Molecular FormulaC48H80N2
Molecular Weight685.18 g/mol
Exact Mass684.63
IUPAC Name2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(CCCC)/C(C)=N/c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C48H80N2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-45-35-37-46(38-36-45)50-48(34-9-7-2)44(5)49-47-40-42(3)39-43(4)41-47/h35-41H,6-34H2,1-5H3/b49-44+,50-48+
InChIKeyUZUMHCSSSQIUCM-VSAWUASXSA-N
XLogP16.67
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.18
LogP ≤ 516.67
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'}

Analyze 2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel
CID 87912567
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659
3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel
CID 87874756
2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)
CID 161393678
6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium
CID 87901192
6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine
CID 87911673
3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
CID 87874819
6-N-(3,4-diethylphenyl)-5-N-(3,5-dimethylphenyl)tetradecane-5,6-diimine
CID 87911617
5-N-(3,4-dimethylphenyl)-6-N-(3,5-dimethylphenyl)decane-5,6-diimine;nickel
CID 87874872
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine
CID 21033543
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine?
The IUPAC name of 2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine (CID 21033913) is 2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine.
What is the SMILES notation for 2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine?
The canonical SMILES for 2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine is CCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(CCCC)/C(C)=N/c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine?
The InChIKey is UZUMHCSSSQIUCM-VSAWUASXSA-N. The full InChI is InChI=1S/C48H80N2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-45-35-37-46(38-36-45)50-48(34-9-7-2)44(5)49-47-40-42(3)39-43(4)41-47/h35-41H,6-34H2,1-5H3/b49-44+,50-48+.
What are the key properties of 2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine?
2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine has a molecular weight of 685.18 g/mol, XLogP of 16.67, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine is sourced from PubChem (CID 21033913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).