1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine

C30H40N2 — CID 173191350

IUPAC1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine
SMILESCCC=CCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCC=CCC
InChIInChI=1S/C30H40N2/c1-4-7-10-12-18-26-20-14-16-23-29(26)31-25-28(22-9-6-3)32-30-24-17-15-21-27(30)19-13-11-8-5-2/h7-8,10-11,14-17,20-21,23-25H,4-6,9,12-13,18-19,22H2,1-3H3/b10-7?,11-8?,31-25+,32-28+
InChIKeyPLVXQHZOZHBPBE-IHEMWRRDSA-N
MW428.66 g/mol
LogP9.15
Rot. Bonds14

About 1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine

1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine (PubChem CID 173191350) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is 1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine
PubChem CID173191350
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC Name1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine
SMILESCCC=CCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCC=CCC
InChIInChI=1S/C30H40N2/c1-4-7-10-12-18-26-20-14-16-23-29(26)31-25-28(22-9-6-3)32-30-24-17-15-21-27(30)19-13-11-8-5-2/h7-8,10-11,14-17,20-21,23-25H,4-6,9,12-13,18-19,22H2,1-3H3/b10-7?,11-8?,31-25+,32-28+
InChIKeyPLVXQHZOZHBPBE-IHEMWRRDSA-N
XLogP9.15
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635
1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
CID 87910782
1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
CID 87911177
1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
CID 87911160
1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
CID 87912018
1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
CID 87875299
5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123
5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
CID 87910993
5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)
CID 87875543
2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel
CID 87910947

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine (CID 173191350) is 1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine is CCC=CCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCC=CCC.
What is the InChIKey of 1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine?
The InChIKey is PLVXQHZOZHBPBE-IHEMWRRDSA-N. The full InChI is InChI=1S/C30H40N2/c1-4-7-10-12-18-26-20-14-16-23-29(26)31-25-28(22-9-6-3)32-30-24-17-15-21-27(30)19-13-11-8-5-2/h7-8,10-11,14-17,20-21,23-25H,4-6,9,12-13,18-19,22H2,1-3H3/b10-7?,11-8?,31-25+,32-28+.
What are the key properties of 1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine?
1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine has a molecular weight of 428.66 g/mol, XLogP of 9.15, 14 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(2-hex-3-enylphenyl)hexane-1,2-diimine is sourced from PubChem (CID 173191350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).