2-hexylcyclohexa-2,5-diene-1,4-diimine

C12H18N2 — CID 70145261

IUPAC2-hexylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(CCCCCC)=C1
InChIInChI=1S/C12H18N2/c1-2-3-4-5-6-10-9-11(13)7-8-12(10)14/h7-9,13-14H,2-6H2,1H3/b13-11+,14-12+
InChIKeyYSPFPXQGUMROHD-PHEQNACWSA-N
MW190.29 g/mol
LogP3.49
Rot. Bonds5

About 2-hexylcyclohexa-2,5-diene-1,4-diimine

2-hexylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 70145261) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-hexylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-hexylcyclohexa-2,5-diene-1,4-diimine
PubChem CID70145261
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name2-hexylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(CCCCCC)=C1
InChIInChI=1S/C12H18N2/c1-2-3-4-5-6-10-9-11(13)7-8-12(10)14/h7-9,13-14H,2-6H2,1H3/b13-11+,14-12+
InChIKeyYSPFPXQGUMROHD-PHEQNACWSA-N
XLogP3.49
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-hexylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-hexylcyclohexa-2,5-diene-1,4-diimine (CID 70145261) is 2-hexylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-hexylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-hexylcyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C/C(=N\[H])C(CCCCCC)=C1.
What is the InChIKey of 2-hexylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is YSPFPXQGUMROHD-PHEQNACWSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-3-4-5-6-10-9-11(13)7-8-12(10)14/h7-9,13-14H,2-6H2,1H3/b13-11+,14-12+.
What are the key properties of 2-hexylcyclohexa-2,5-diene-1,4-diimine?
2-hexylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 190.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 70145261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).