[1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide

C21H34N- — CID 163152926

IUPAC[1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide
SMILESC=C1CCC2C3C(CCC2(C)[N-]C)C(C)CC(C=C(C)C)C13
InChIInChI=1S/C21H34N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h11,15-20H,3,7-10,12H2,1-2,4-6H3/q-1
InChIKeyOJKYVTAWDHDFNW-UHFFFAOYSA-N
MW300.51 g/mol
LogP5.98
Rot. Bonds2

About [1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide

[1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide (PubChem CID 163152926) has the molecular formula C21H34N- and a molecular weight of 300.51 g/mol. Its IUPAC name is [1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide.

Molecular Properties

Compound Name[1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide
PubChem CID163152926
Molecular FormulaC21H34N-
Molecular Weight300.51 g/mol
Exact Mass300.27
IUPAC Name[1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide
SMILESC=C1CCC2C3C(CCC2(C)[N-]C)C(C)CC(C=C(C)C)C13
InChIInChI=1S/C21H34N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h11,15-20H,3,7-10,12H2,1-2,4-6H3/q-1
InChIKeyOJKYVTAWDHDFNW-UHFFFAOYSA-N
XLogP5.98
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene
CID 56602474
N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide
CID 162892394
[(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide
CID 163120385
(3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one
CID 71507798
(1S,3aR,4S,6S,6aS,9aS,9bR)-1,4-dimethyl-7-methylidene-6-(2-methylprop-2-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalene-1-carbonitrile
CID 44566843
[(2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylen-5-yl]-methylazanide
CID 163127285
(1R,2S,3R,6R,7R)-6-methyl-8-methylidenetricyclo[5.3.0.02,6]decan-3-ol
CID 10535328
N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine
CID 162877836
N-[(1S,3aR,4S,5aS,10aS,10bS,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyren-1-yl]formamide
CID 45268811
(1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol
CID 91895386
(1aR,4R,4aR,7aS,7bR)-1,1,4-trimethyl-7-methylidene-2,3,4,4a,5,6,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 15775267
(3aR,3bR,6aR,7R,7aR)-4,4,7-trimethyl-3-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene
CID 12047285

Frequently Asked Questions

What is the IUPAC name of [1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide?
The IUPAC name of [1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide (CID 163152926) is [1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide.
What is the SMILES notation for [1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide?
The canonical SMILES for [1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide is C=C1CCC2C3C(CCC2(C)[N-]C)C(C)CC(C=C(C)C)C13.
What is the InChIKey of [1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide?
The InChIKey is OJKYVTAWDHDFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h11,15-20H,3,7-10,12H2,1-2,4-6H3/q-1.
What are the key properties of [1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide?
[1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide has a molecular weight of 300.51 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide is sourced from PubChem (CID 163152926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).