5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine

C38H60N2 — CID 21033446

IUPAC5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
SMILESCCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCC)=N/c1ccc(CCC)c(CCC)c1
InChIInChI=1S/C38H60N2/c1-7-13-15-16-17-18-24-38(40-36-28-26-32(20-10-4)34(30-36)22-12-6)37(23-14-8-2)39-35-27-25-31(19-9-3)33(29-35)21-11-5/h25-30H,7-24H2,1-6H3/b39-37+,40-38+
InChIKeyXSYQIIIBHSWYOS-HVMBLDELSA-N
MW544.91 g/mol
LogP12.28
Rot. Bonds21

About 5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine

5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine (PubChem CID 21033446) has the molecular formula C38H60N2 and a molecular weight of 544.91 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
PubChem CID21033446
Molecular FormulaC38H60N2
Molecular Weight544.91 g/mol
Exact Mass544.48
IUPAC Name5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
SMILESCCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCC)=N/c1ccc(CCC)c(CCC)c1
InChIInChI=1S/C38H60N2/c1-7-13-15-16-17-18-24-38(40-36-28-26-32(20-10-4)34(30-36)22-12-6)37(23-14-8-2)39-35-27-25-31(19-9-3)33(29-35)21-11-5/h25-30H,7-24H2,1-6H3/b39-37+,40-38+
InChIKeyXSYQIIIBHSWYOS-HVMBLDELSA-N
XLogP12.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 512.28
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'}

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Related Compounds

7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
5-N,6-N-bis(3,4-dipropylphenyl)undecane-5,6-diimine;palladium
CID 87912016
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
5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
CID 87874695
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
5-N,6-N-bis(3,4-dibutylphenyl)undecane-5,6-diimine
CID 21033263
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine
CID 87911804
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine;nickel
CID 87911803
5-N,6-N-bis(3,4-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875213

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine?
The IUPAC name of 5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine (CID 21033446) is 5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine is CCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCC)=N/c1ccc(CCC)c(CCC)c1.
What is the InChIKey of 5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine?
The InChIKey is XSYQIIIBHSWYOS-HVMBLDELSA-N. The full InChI is InChI=1S/C38H60N2/c1-7-13-15-16-17-18-24-38(40-36-28-26-32(20-10-4)34(30-36)22-12-6)37(23-14-8-2)39-35-27-25-31(19-9-3)33(29-35)21-11-5/h25-30H,7-24H2,1-6H3/b39-37+,40-38+.
What are the key properties of 5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine?
5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine has a molecular weight of 544.91 g/mol, XLogP of 12.28, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine is sourced from PubChem (CID 21033446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).