1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine

C32H54FN — CID 168883709

IUPAC1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine
SMILESC=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CCCCCC(C)(F)CC)CCC23)C1(C)CCC
InChIInChI=1S/C32H54FN/c1-8-14-25-15-16-26-28-18-17-27(24(4)34-23-13-11-12-21-30(5,33)10-3)32(28,7)22-19-29(26)31(25,6)20-9-2/h8,14,26-29H,1,9-13,15-23H2,2-7H3/b25-14-,34-24+
InChIKeyBUNPJTNEHALTMS-QLQHWDILSA-N
MW471.79 g/mol
LogP9.92
Rot. Bonds11

About 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine

1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine (PubChem CID 168883709) has the molecular formula C32H54FN and a molecular weight of 471.79 g/mol. Its IUPAC name is 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine.

Molecular Properties

Compound Name1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine
PubChem CID168883709
Molecular FormulaC32H54FN
Molecular Weight471.79 g/mol
Exact Mass471.42
IUPAC Name1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine
SMILESC=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CCCCCC(C)(F)CC)CCC23)C1(C)CCC
InChIInChI=1S/C32H54FN/c1-8-14-25-15-16-26-28-18-17-27(24(4)34-23-13-11-12-21-30(5,33)10-3)32(28,7)22-19-29(26)31(25,6)20-9-2/h8,14,26-29H,1,9-13,15-23H2,2-7H3/b25-14-,34-24+
InChIKeyBUNPJTNEHALTMS-QLQHWDILSA-N
XLogP9.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.79
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine with MolForge

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Related Compounds

[(E)-1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]oxycarbamic acid
CID 168883622
N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine
CID 168883722
3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]-N-methyl-N-(2-pyrrolidin-2-ylethyl)prop-1-en-2-amine;methane
CID 168883641
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanimine;2-ethylpiperidine;formaldehyde;methanamine;methanol
CID 168883992
2-[(7Z)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]prop-2-enenitrile
CID 143172952
1-[(11Z)-6-methyl-11-prop-2-enylidene-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl]-N-[3-(3-methylpyrrolidin-2-yl)propyl]ethanimine
CID 168883901
1-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethyl-methylamino]oxyheptan-3-amine;N-ethenylpropan-2-amine;N-methylformamide
CID 168883931
2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine
CID 168883471
3-[1-[(11Z)-6-methyl-11-prop-2-enylidene-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl]ethylideneamino]-N-[2-(5-methylpyrrolidin-2-yl)ethyl]propan-1-amine
CID 168883985
N-[1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine
CID 90067851
(2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
CID 142077757
2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol
CID 168883408

Frequently Asked Questions

What is the IUPAC name of 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine?
The IUPAC name of 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine (CID 168883709) is 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine.
What is the SMILES notation for 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine?
The canonical SMILES for 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine is C=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CCCCCC(C)(F)CC)CCC23)C1(C)CCC.
What is the InChIKey of 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine?
The InChIKey is BUNPJTNEHALTMS-QLQHWDILSA-N. The full InChI is InChI=1S/C32H54FN/c1-8-14-25-15-16-26-28-18-17-27(24(4)34-23-13-11-12-21-30(5,33)10-3)32(28,7)22-19-29(26)31(25,6)20-9-2/h8,14,26-29H,1,9-13,15-23H2,2-7H3/b25-14-,34-24+.
What are the key properties of 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine?
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine has a molecular weight of 471.79 g/mol, XLogP of 9.92, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine is sourced from PubChem (CID 168883709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).