methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide

C21H34N- — CID 163143615

IUPACmethyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide
SMILESC=C(C)C=CC1C(C)C2CCC(C)([N-]C)C3CCC(C)C1C23
InChIInChI=1S/C21H34N/c1-13(2)7-9-16-15(4)17-11-12-21(5,22-6)18-10-8-14(3)19(16)20(17)18/h7,9,14-20H,1,8,10-12H2,2-6H3/q-1
InChIKeyXZOGGANNHHLXJF-UHFFFAOYSA-N
MW300.51 g/mol
LogP5.84
Rot. Bonds3

About methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide

methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide (PubChem CID 163143615) has the molecular formula C21H34N- and a molecular weight of 300.51 g/mol. Its IUPAC name is methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide.

Molecular Properties

Compound Namemethyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide
PubChem CID163143615
Molecular FormulaC21H34N-
Molecular Weight300.51 g/mol
Exact Mass300.27
IUPAC Namemethyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide
SMILESC=C(C)C=CC1C(C)C2CCC(C)([N-]C)C3CCC(C)C1C23
InChIInChI=1S/C21H34N/c1-13(2)7-9-16-15(4)17-11-12-21(5,22-6)18-10-8-14(3)19(16)20(17)18/h7,9,14-20H,1,8,10-12H2,2-6H3/q-1
InChIKeyXZOGGANNHHLXJF-UHFFFAOYSA-N
XLogP5.84
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide?
The IUPAC name of methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide (CID 163143615) is methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide.
What is the SMILES notation for methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide?
The canonical SMILES for methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide is C=C(C)C=CC1C(C)C2CCC(C)([N-]C)C3CCC(C)C1C23.
What is the InChIKey of methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide?
The InChIKey is XZOGGANNHHLXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N/c1-13(2)7-9-16-15(4)17-11-12-21(5,22-6)18-10-8-14(3)19(16)20(17)18/h7,9,14-20H,1,8,10-12H2,2-6H3/q-1.
What are the key properties of methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide?
methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide has a molecular weight of 300.51 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide is sourced from PubChem (CID 163143615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).