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

C18H30N2 — CID 22617220

IUPAC1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILESCC(C)CC(C)N=C1C=CC(=NC(C)CC(C)C)C=C1
InChIInChI=1S/C18H30N2/c1-13(2)11-15(5)19-17-7-9-18(10-8-17)20-16(6)12-14(3)4/h7-10,13-16H,11-12H2,1-6H3/b19-17-,20-18+
InChIKeyLCTZXMSAOGRCMW-YAFCTCPESA-N
MW274.45 g/mol
LogP4.86
Rot. Bonds6

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

1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine (PubChem CID 22617220) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine
PubChem CID22617220
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILESCC(C)CC(C)N=C1C=CC(=NC(C)CC(C)C)C=C1
InChIInChI=1S/C18H30N2/c1-13(2)11-15(5)19-17-7-9-18(10-8-17)20-16(6)12-14(3)4/h7-10,13-16H,11-12H2,1-6H3/b19-17-,20-18+
InChIKeyLCTZXMSAOGRCMW-YAFCTCPESA-N
XLogP4.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.86
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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Related Compounds

3,6-Bis-(1,4-dimethyl-pentylimino)-cyclohexa-1,4-diene
CID 18172611
1-N,4-N-bis(5-methylheptan-3-yl)cyclohexa-2,5-diene-1,4-diimine
CID 18172613
N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine
CID 66749595
(2S)-2-methyl-6-(2-methylpropyl)-2,3-dihydropyridine
CID 67991639
6-Methyl-3-propyl-2,3-dihydropyridine
CID 90941933
3,6-Dimethyl-2-propan-2-yl-2,3-dihydropyridine
CID 123239018
N-butan-2-yl-4-methylcyclohex-2-en-1-imine
CID 123993534
1-N-cyclohexyl-4-N-(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine
CID 140431550
3-Ethyl-6-propyl-2,3-dihydropyridine
CID 143252112
Ethane;6-(2-methylpropyl)-2,3-dihydropyridine
CID 144183013
2-[(2S,3Z,5Z)-hepta-3,5-dien-2-yl]-3,6-dimethyl-2,3-dihydropyridine
CID 155372191
6-Methyl-2-propan-2-yl-2,3-dihydropyridine
CID 167311177

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine (CID 22617220) is 1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine is CC(C)CC(C)N=C1C=CC(=NC(C)CC(C)C)C=C1.
What is the InChIKey of 1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The InChIKey is LCTZXMSAOGRCMW-YAFCTCPESA-N. The full InChI is InChI=1S/C18H30N2/c1-13(2)11-15(5)19-17-7-9-18(10-8-17)20-16(6)12-14(3)4/h7-10,13-16H,11-12H2,1-6H3/b19-17-,20-18+.
What are the key properties of 1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
1-N,4-N-bis(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine has a molecular weight of 274.45 g/mol, XLogP of 4.86, 6 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(4-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 22617220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).