2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine

C20H34N2 — CID 89287511

IUPAC2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(C(C)CCC(C)C)=C1C(C)CCC(C)C
InChIInChI=1S/C20H34N2/c1-13(2)7-9-15(5)19-17(21)11-12-18(22)20(19)16(6)10-8-14(3)4/h11-16,21-22H,7-10H2,1-6H3/b21-17+,22-18+
InChIKeyMTFZHAITVQAKHK-KSTNYAOJSA-N
MW302.51 g/mol
LogP6.04
Rot. Bonds8

About 2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine

2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine (PubChem CID 89287511) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine
PubChem CID89287511
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(C(C)CCC(C)C)=C1C(C)CCC(C)C
InChIInChI=1S/C20H34N2/c1-13(2)7-9-15(5)19-17(21)11-12-18(22)20(19)16(6)10-8-14(3)4/h11-16,21-22H,7-10H2,1-6H3/b21-17+,22-18+
InChIKeyMTFZHAITVQAKHK-KSTNYAOJSA-N
XLogP6.04
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 56.04
H-Bond Donors ≤ 52
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 2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine (CID 89287511) is 2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C/C(=N\[H])C(C(C)CCC(C)C)=C1C(C)CCC(C)C.
What is the InChIKey of 2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The InChIKey is MTFZHAITVQAKHK-KSTNYAOJSA-N. The full InChI is InChI=1S/C20H34N2/c1-13(2)7-9-15(5)19-17(21)11-12-18(22)20(19)16(6)10-8-14(3)4/h11-16,21-22H,7-10H2,1-6H3/b21-17+,22-18+.
What are the key properties of 2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine has a molecular weight of 302.51 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 89287511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).