[(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

C21H34N- — CID 163127285

IUPAC[(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
SMILESC=C(C)/C=C/[C@]12C[C@H](C)[C@H]3CC[C@](C)([N-]C)[C@@H](CC[C@H]1C)[C@@H]32
InChIInChI=1S/C21H34N/c1-14(2)9-12-21-13-15(3)17-10-11-20(5,22-6)18(19(17)21)8-7-16(21)4/h9,12,15-19H,1,7-8,10-11,13H2,2-6H3/q-1/b12-9+/t15-,16+,17+,18-,19+,20-,21-/m0/s1
InChIKeyCOJFZBSDXJQROW-YCWOHVLPSA-N
MW300.51 g/mol
LogP5.98
Rot. Bonds3

About [(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

[(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 (PubChem CID 163127285) has the molecular formula C21H34N- and a molecular weight of 300.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163127285
Molecular FormulaC21H34N-
Molecular Weight300.51 g/mol
Exact Mass300.27
IUPAC Name[(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
SMILESC=C(C)/C=C/[C@]12C[C@H](C)[C@H]3CC[C@](C)([N-]C)[C@@H](CC[C@H]1C)[C@@H]32
InChIInChI=1S/C21H34N/c1-14(2)9-12-21-13-15(3)17-10-11-20(5,22-6)18(19(17)21)8-7-16(21)4/h9,12,15-19H,1,7-8,10-11,13H2,2-6H3/q-1/b12-9+/t15-,16+,17+,18-,19+,20-,21-/m0/s1
InChIKeyCOJFZBSDXJQROW-YCWOHVLPSA-N
XLogP5.98
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 ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)/C=C/[C@]12C[C@H](C)[C@H]3CC[C@](C)([N-]C)[C@@H](CC[C@H]1C)[C@@H]32.
What is the InChIKey of [(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?
The InChIKey is COJFZBSDXJQROW-YCWOHVLPSA-N. The full InChI is InChI=1S/C21H34N/c1-14(2)9-12-21-13-15(3)17-10-11-20(5,22-6)18(19(17)21)8-7-16(21)4/h9,12,15-19H,1,7-8,10-11,13H2,2-6H3/q-1/b12-9+/t15-,16+,17+,18-,19+,20-,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 300.51 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163127285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).