1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine

C25H30N2 — CID 87912107

IUPAC1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine
SMILESCC=Cc1ccc(/N=C/C(CCCCC)=N/c2ccc(C=CC)cc2)cc1
InChIInChI=1S/C25H30N2/c1-4-7-8-11-25(27-24-18-14-22(10-6-3)15-19-24)20-26-23-16-12-21(9-5-2)13-17-23/h5-6,9-10,12-20H,4,7-8,11H2,1-3H3/b9-5?,10-6?,26-20+,27-25+
InChIKeyXEFSTJNMJCERNM-TWZBNZJHSA-N
MW358.53 g/mol
LogP7.81
Rot. Bonds9

About 1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine

1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine (PubChem CID 87912107) has the molecular formula C25H30N2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine
PubChem CID87912107
Molecular FormulaC25H30N2
Molecular Weight358.53 g/mol
Exact Mass358.24
IUPAC Name1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine
SMILESCC=Cc1ccc(/N=C/C(CCCCC)=N/c2ccc(C=CC)cc2)cc1
InChIInChI=1S/C25H30N2/c1-4-7-8-11-25(27-24-18-14-22(10-6-3)15-19-24)20-26-23-16-12-21(9-5-2)13-17-23/h5-6,9-10,12-20H,4,7-8,11H2,1-3H3/b9-5?,10-6?,26-20+,27-25+
InChIKeyXEFSTJNMJCERNM-TWZBNZJHSA-N
XLogP7.81
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 57.81
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'}

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Related Compounds

1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
CID 173191390
1-N-[4-[(E)-but-1-enyl]phenyl]-2-N-phenylhexane-1,2-diimine;nickel
CID 87911957
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191313
1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191328
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
1-N,2-N-bis(3,5-dipropylphenyl)pentadecane-1,2-diimine
CID 87910663
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)
CID 158240323
1-N-(3,5-diethylphenyl)-2-N-phenylhexane-1,2-diimine
CID 87875436
1-N,2-N-bis(3-tetradec-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191341

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine (CID 87912107) is 1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine is CC=Cc1ccc(/N=C/C(CCCCC)=N/c2ccc(C=CC)cc2)cc1.
What is the InChIKey of 1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine?
The InChIKey is XEFSTJNMJCERNM-TWZBNZJHSA-N. The full InChI is InChI=1S/C25H30N2/c1-4-7-8-11-25(27-24-18-14-22(10-6-3)15-19-24)20-26-23-16-12-21(9-5-2)13-17-23/h5-6,9-10,12-20H,4,7-8,11H2,1-3H3/b9-5?,10-6?,26-20+,27-25+.
What are the key properties of 1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine?
1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine has a molecular weight of 358.53 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine is sourced from PubChem (CID 87912107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).