3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine

C17H31N2P — CID 90790271

IUPAC3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine
SMILES[H]/N=C1\CC(C)(P)/C(=N/[H])C=C(C(C)(CC)CC)CC1(C)C
InChIInChI=1S/C17H31N2P/c1-7-16(5,8-2)12-9-13(18)17(6,20)11-14(19)15(3,4)10-12/h9,18-19H,7-8,10-11,20H2,1-6H3/b12-9?,18-13+,19-14+
InChIKeyGGCPUDQCAMOYBP-HBWUHVADSA-N
MW294.42 g/mol
LogP5.23
Rot. Bonds3

About 3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine

3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine (PubChem CID 90790271) has the molecular formula C17H31N2P and a molecular weight of 294.42 g/mol. Its IUPAC name is 3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine.

Molecular Properties

Compound Name3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine
PubChem CID90790271
Molecular FormulaC17H31N2P
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine
SMILES[H]/N=C1\CC(C)(P)/C(=N/[H])C=C(C(C)(CC)CC)CC1(C)C
InChIInChI=1S/C17H31N2P/c1-7-16(5,8-2)12-9-13(18)17(6,20)11-14(19)15(3,4)10-12/h9,18-19H,7-8,10-11,20H2,1-6H3/b12-9?,18-13+,19-14+
InChIKeyGGCPUDQCAMOYBP-HBWUHVADSA-N
XLogP5.23
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.42
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3,9,10,13-Tetramethyl-6-methylidene-8-(5,5,6-trimethylheptan-2-yl)pentadeca-2,13-dien-7-imine
CID 123216111
7-Ethyl-3,5,5-trimethylcyclohept-2-en-1-imine
CID 123236420
1-Cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine
CID 123344536
6-Ethyl-5,7-dimethyl-7-propylcyclohept-4-ene-1,3-diimine
CID 123550740
1-(4,4-Dimethylcyclohexen-1-yl)ethanimine
CID 123595548
7-Ethanimidoylspiro[3.6]dec-6-en-9-imine
CID 155158288
(4aE)-1,4-ditert-butyl-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine
CID 170928108
ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane
CID 172567295

Frequently Asked Questions

What is the IUPAC name of 3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine?
The IUPAC name of 3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine (CID 90790271) is 3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine.
What is the SMILES notation for 3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine?
The canonical SMILES for 3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine is [H]/N=C1\CC(C)(P)/C(=N/[H])C=C(C(C)(CC)CC)CC1(C)C.
What is the InChIKey of 3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine?
The InChIKey is GGCPUDQCAMOYBP-HBWUHVADSA-N. The full InChI is InChI=1S/C17H31N2P/c1-7-16(5,8-2)12-9-13(18)17(6,20)11-14(19)15(3,4)10-12/h9,18-19H,7-8,10-11,20H2,1-6H3/b12-9?,18-13+,19-14+.
What are the key properties of 3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine?
3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine has a molecular weight of 294.42 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,8-trimethyl-6-(3-methylpentan-3-yl)-3-phosphanylcyclooct-5-ene-1,4-diimine is sourced from PubChem (CID 90790271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).