(4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one

C29H50N2O — CID 56834631

About (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one

(4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one (PubChem CID 56834631) has the molecular formula C29H50N2O and a molecular weight of 442.73 g/mol. Its IUPAC name is (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

• Compound Name: (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
• PubChem CID: 56834631
• Molecular Formula: C29H50N2O
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.39
• IUPAC Name: (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
• SMILES: CC(C)=CCNCCCCN(CC=C(C)C)C[C@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C
• InChI: InChI=1S/C29H50N2O/c1-22(2)14-18-30-17-9-10-19-31(20-15-23(3)4)21-25-24(5)11-12-26-28(6,7)27(32)13-16-29(25,26)8/h11,14-15,25-26,30H,9-10,12-13,16-21H2,1-8H3/t25-,26-,29+/m0/s1
• InChIKey: KFDJLXAKTXMEBA-QXTIUPHPSA-N
• XLogP: 6.57
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one?

The IUPAC name of (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one (CID 56834631) is (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one.

What is the SMILES notation for (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one?

The canonical SMILES for (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one is CC(C)=CCNCCCCN(CC=C(C)C)C[C@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C.

What is the InChIKey of (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one?

The InChIKey is KFDJLXAKTXMEBA-QXTIUPHPSA-N. The full InChI is InChI=1S/C29H50N2O/c1-22(2)14-18-30-17-9-10-19-31(20-15-23(3)4)21-25-24(5)11-12-26-28(6,7)27(32)13-16-29(25,26)8/h11,14-15,25-26,30H,9-10,12-13,16-21H2,1-8H3/t25-,26-,29+/m0/s1.

What are the key properties of (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one?

(4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one has a molecular weight of 442.73 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 56834631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).