2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine

C37H58N2 — CID 87964792

IUPAC2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine
SMILESCCCCCCCCc1cc(/N=C/C(CC)=N/c2cc(CC)c(CC)c(CCCC)c2)cc(C)c1CCCC
InChIInChI=1S/C37H58N2/c1-8-14-17-18-19-20-22-32-26-34(24-29(7)37(32)23-16-10-3)38-28-33(12-5)39-35-25-30(11-4)36(13-6)31(27-35)21-15-9-2/h24-28H,8-23H2,1-7H3/b38-28+,39-33+
InChIKeyHKHMXILHSJMABV-YTFVYNBTSA-N
MW530.89 g/mol
LogP11.59
Rot. Bonds19

About 2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine

2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine (PubChem CID 87964792) has the molecular formula C37H58N2 and a molecular weight of 530.89 g/mol. Its IUPAC name is 2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine.

Molecular Properties

Compound Name2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine
PubChem CID87964792
Molecular FormulaC37H58N2
Molecular Weight530.89 g/mol
Exact Mass530.46
IUPAC Name2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine
SMILESCCCCCCCCc1cc(/N=C/C(CC)=N/c2cc(CC)c(CC)c(CCCC)c2)cc(C)c1CCCC
InChIInChI=1S/C37H58N2/c1-8-14-17-18-19-20-22-32-26-34(24-29(7)37(32)23-16-10-3)38-28-33(12-5)39-35-25-30(11-4)36(13-6)31(27-35)21-15-9-2/h24-28H,8-23H2,1-7H3/b38-28+,39-33+
InChIKeyHKHMXILHSJMABV-YTFVYNBTSA-N
XLogP11.59
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.89
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine with MolForge

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Related Compounds

2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine
CID 87822842
1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine
CID 87821792
1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
CID 87964233
2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
CID 87964388
1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene
CID 87820169
1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine
CID 87876665
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel
CID 87876664
1-N,2-N-bis(3,5-dipropylphenyl)pentadecane-1,2-diimine
CID 87910663
1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
CID 87911667
1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium
CID 90703603
N-(3-butyl-5-ethylphenyl)-1-(3,4-diethyl-5-hexylphenyl)-2-methylpent-1-en-3-imine
CID 87820430

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine?
The IUPAC name of 2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine (CID 87964792) is 2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine.
What is the SMILES notation for 2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine?
The canonical SMILES for 2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine is CCCCCCCCc1cc(/N=C/C(CC)=N/c2cc(CC)c(CC)c(CCCC)c2)cc(C)c1CCCC.
What is the InChIKey of 2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine?
The InChIKey is HKHMXILHSJMABV-YTFVYNBTSA-N. The full InChI is InChI=1S/C37H58N2/c1-8-14-17-18-19-20-22-32-26-34(24-29(7)37(32)23-16-10-3)38-28-33(12-5)39-35-25-30(11-4)36(13-6)31(27-35)21-15-9-2/h24-28H,8-23H2,1-7H3/b38-28+,39-33+.
What are the key properties of 2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine?
2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine has a molecular weight of 530.89 g/mol, XLogP of 11.59, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine is sourced from PubChem (CID 87964792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).