diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate

C50H70N4O3 — CID 158007402

About diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate

diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate (PubChem CID 158007402) has the molecular formula C50H70N4O3 and a molecular weight of 775.14 g/mol. Its IUPAC name is diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate
• PubChem CID: 158007402
• Molecular Formula: C50H70N4O3
• Molecular Weight: 775.14 g/mol
• Exact Mass: 774.54
• IUPAC Name: diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate
• SMILES: CC1=C(/C=C/c2cccc(CC(C)CN)c2)C(C)(C)CCC1.CC1=C(/C=C/c2cccc(CC(C)CN3C(=O)c4ccccc4C3=O)c2)C(C)(C)CCC1.O.[H]/N=N/[H].[H][H]
• InChI: InChI=1S/C29H33NO2.C21H31N.H2N2.H2O.H2/c1-20(19-30-27(31)24-12-5-6-13-25(24)28(30)32)17-23-11-7-10-22(18-23)14-15-26-21(2)9-8-16-29(26,3)4;1-16(15-22)13-19-9-5-8-18(14-19)10-11-20-17(2)7-6-12-21(20,3)4;1-2;;/h5-7,10-15,18,20H,8-9,16-17,19H2,1-4H3;5,8-11,14,16H,6-7,12-13,15,22H2,1-4H3;1-2H;1H2;1H/b15-14+;11-10+;2-1+
• InChIKey: BQQSORKRXQHDDQ-OYXCODCOSA-N
• XLogP: 12.08
• TPSA: 142.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.14
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate?

The IUPAC name of diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate (CID 158007402) is diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate.

What is the SMILES notation for diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate?

The canonical SMILES for diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate is CC1=C(/C=C/c2cccc(CC(C)CN)c2)C(C)(C)CCC1.CC1=C(/C=C/c2cccc(CC(C)CN3C(=O)c4ccccc4C3=O)c2)C(C)(C)CCC1.O.[H]/N=N/[H].[H][H].

What is the InChIKey of diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate?

The InChIKey is BQQSORKRXQHDDQ-OYXCODCOSA-N. The full InChI is InChI=1S/C29H33NO2.C21H31N.H2N2.H2O.H2/c1-20(19-30-27(31)24-12-5-6-13-25(24)28(30)32)17-23-11-7-10-22(18-23)14-15-26-21(2)9-8-16-29(26,3)4;1-16(15-22)13-19-9-5-8-18(14-19)10-11-20-17(2)7-6-12-21(20,3)4;1-2;;/h5-7,10-15,18,20H,8-9,16-17,19H2,1-4H3;5,8-11,14,16H,6-7,12-13,15,22H2,1-4H3;1-2H;1H2;1H/b15-14+;11-10+;2-1+;;.

What are the key properties of diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate?

diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate has a molecular weight of 775.14 g/mol, XLogP of 12.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate is sourced from PubChem (CID 158007402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).