2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine

C38H60N2 — CID 87818140

IUPAC2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine
SMILESCCCCCCCCc1cc(/N=C(CC)/C(C)=N/c2cc(CCCC)c(C)c(CCCCCC)c2)ccc1CC
InChIInChI=1S/C38H60N2/c1-8-13-16-18-19-21-24-35-29-36(26-25-32(35)11-4)40-38(12-5)31(7)39-37-27-33(22-15-10-3)30(6)34(28-37)23-20-17-14-9-2/h25-29H,8-24H2,1-7H3/b39-31+,40-38+
InChIKeyOOWGGZNNQZBGMP-CQHNONCRSA-N
MW544.91 g/mol
LogP12.20
Rot. Bonds20

About 2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine

2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine (PubChem CID 87818140) has the molecular formula C38H60N2 and a molecular weight of 544.91 g/mol. Its IUPAC name is 2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine.

Molecular Properties

Compound Name2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine
PubChem CID87818140
Molecular FormulaC38H60N2
Molecular Weight544.91 g/mol
Exact Mass544.48
IUPAC Name2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine
SMILESCCCCCCCCc1cc(/N=C(CC)/C(C)=N/c2cc(CCCC)c(C)c(CCCCCC)c2)ccc1CC
InChIInChI=1S/C38H60N2/c1-8-13-16-18-19-21-24-35-29-36(26-25-32(35)11-4)40-38(12-5)31(7)39-37-27-33(22-15-10-3)30(6)34(28-37)23-20-17-14-9-2/h25-29H,8-24H2,1-7H3/b39-31+,40-38+
InChIKeyOOWGGZNNQZBGMP-CQHNONCRSA-N
XLogP12.20
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 512.20
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-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-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(3,4-diethylphenyl)pentane-2,3-diimine;nickel
CID 87874731
2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine
CID 87818632
2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine
CID 21033373
2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine
CID 87964520
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
2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
CID 87827163
3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel
CID 159984801
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
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine
CID 87911804
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine?
The IUPAC name of 2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine (CID 87818140) is 2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine.
What is the SMILES notation for 2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine?
The canonical SMILES for 2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine is CCCCCCCCc1cc(/N=C(CC)/C(C)=N/c2cc(CCCC)c(C)c(CCCCCC)c2)ccc1CC.
What is the InChIKey of 2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine?
The InChIKey is OOWGGZNNQZBGMP-CQHNONCRSA-N. The full InChI is InChI=1S/C38H60N2/c1-8-13-16-18-19-21-24-35-29-36(26-25-32(35)11-4)40-38(12-5)31(7)39-37-27-33(22-15-10-3)30(6)34(28-37)23-20-17-14-9-2/h25-29H,8-24H2,1-7H3/b39-31+,40-38+.
What are the key properties of 2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine?
2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine has a molecular weight of 544.91 g/mol, XLogP of 12.20, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine is sourced from PubChem (CID 87818140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).