N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride

C19H31Cl2NO2Ti — CID 87491527

About N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride

N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride (PubChem CID 87491527) has the molecular formula C19H31Cl2NO2Ti and a molecular weight of 424.24 g/mol. Its IUPAC name is N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride.

Molecular Properties

• Compound Name: N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride
• PubChem CID: 87491527
• Molecular Formula: C19H31Cl2NO2Ti
• Molecular Weight: 424.24 g/mol
• Exact Mass: 423.12
• IUPAC Name: N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride
• SMILES: CN(C)CC1=C(c2[c-]cccc2)CC=C1.COO.C[C-](C)C.Cl.Cl.[Ti+2]
• InChI: InChI=1S/C14H16N.C4H9.CH4O2.2ClH.Ti/c1-15(2)11-13-9-6-10-14(13)12-7-4-3-5-8-12;1-4(2)3;1-3-2;;;/h3-7,9H,10-11H2,1-2H3;1-3H3;2H,1H3;2*1H;/q2*-1;;;;+2
• InChIKey: FVMFXLBYGNYQJM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.24
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride?

The IUPAC name of N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride (CID 87491527) is N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride.

What is the SMILES notation for N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride?

The canonical SMILES for N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride is CN(C)CC1=C(c2[c-]cccc2)CC=C1.COO.C[C-](C)C.Cl.Cl.[Ti+2].

What is the InChIKey of N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride?

The InChIKey is FVMFXLBYGNYQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N.C4H9.CH4O2.2ClH.Ti/c1-15(2)11-13-9-6-10-14(13)12-7-4-3-5-8-12;1-4(2)3;1-3-2;;;/h3-7,9H,10-11H2,1-2H3;1-3H3;2H,1H3;2*1H;/q2*-1;;;;+2.

What are the key properties of N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride?

N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride has a molecular weight of 424.24 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-(2-phenylcyclopenta-1,4-dien-1-yl)methanamine;hydroperoxymethane;2-methylpropane;titanium(2+);dihydrochloride is sourced from PubChem (CID 87491527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).