1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine

C20H34N2 — CID 18172611

IUPAC1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILESCC(C)CCC(C)N=C1C=CC(=NC(C)CCC(C)C)C=C1
InChIInChI=1S/C20H34N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h11-18H,7-10H2,1-6H3/b21-19-,22-20+
InChIKeyIKKZTMLWHZAQKF-OLAQIDGISA-N
MW302.51 g/mol
LogP5.64
Rot. Bonds8

About 1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine

1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine (PubChem CID 18172611) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine
PubChem CID18172611
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILESCC(C)CCC(C)N=C1C=CC(=NC(C)CCC(C)C)C=C1
InChIInChI=1S/C20H34N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h11-18H,7-10H2,1-6H3/b21-19-,22-20+
InChIKeyIKKZTMLWHZAQKF-OLAQIDGISA-N
XLogP5.64
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine (CID 18172611) is 1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine is CC(C)CCC(C)N=C1C=CC(=NC(C)CCC(C)C)C=C1.
What is the InChIKey of 1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The InChIKey is IKKZTMLWHZAQKF-OLAQIDGISA-N. The full InChI is InChI=1S/C20H34N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h11-18H,7-10H2,1-6H3/b21-19-,22-20+.
What are the key properties of 1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine has a molecular weight of 302.51 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 18172611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).