1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine

C34H32N4 — CID 101336824

IUPAC1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine
SMILESC1=C(NCc2ccccc2)/C(=N/Cc2ccccc2)C=C(NCc2ccccc2)/C1=N/Cc1ccccc1
InChIInChI=1S/C34H32N4/c1-5-13-27(14-6-1)23-35-31-21-33(37-25-29-17-9-3-10-18-29)34(38-26-30-19-11-4-12-20-30)22-32(31)36-24-28-15-7-2-8-16-28/h1-22,35,38H,23-26H2/b36-32+,37-33+
InChIKeyHWYXCOBNMHFQEZ-CQHROMRQSA-N
MW496.66 g/mol
LogP6.63
Rot. Bonds10

About 1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine

1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine (PubChem CID 101336824) has the molecular formula C34H32N4 and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine
PubChem CID101336824
Molecular FormulaC34H32N4
Molecular Weight496.66 g/mol
Exact Mass496.26
IUPAC Name1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine
SMILESC1=C(NCc2ccccc2)/C(=N/Cc2ccccc2)C=C(NCc2ccccc2)/C1=N/Cc1ccccc1
InChIInChI=1S/C34H32N4/c1-5-13-27(14-6-1)23-35-31-21-33(37-25-29-17-9-3-10-18-29)34(38-26-30-19-11-4-12-20-30)22-32(31)36-24-28-15-7-2-8-16-28/h1-22,35,38H,23-26H2/b36-32+,37-33+
InChIKeyHWYXCOBNMHFQEZ-CQHROMRQSA-N
XLogP6.63
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine?
The IUPAC name of 1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine (CID 101336824) is 1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine?
The canonical SMILES for 1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine is C1=C(NCc2ccccc2)/C(=N/Cc2ccccc2)C=C(NCc2ccccc2)/C1=N/Cc1ccccc1.
What is the InChIKey of 1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine?
The InChIKey is HWYXCOBNMHFQEZ-CQHROMRQSA-N. The full InChI is InChI=1S/C34H32N4/c1-5-13-27(14-6-1)23-35-31-21-33(37-25-29-17-9-3-10-18-29)34(38-26-30-19-11-4-12-20-30)22-32(31)36-24-28-15-7-2-8-16-28/h1-22,35,38H,23-26H2/b36-32+,37-33+.
What are the key properties of 1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine?
1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine has a molecular weight of 496.66 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine is sourced from PubChem (CID 101336824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).