N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride

C25H26Cl2NOTi — CID 87493026

About N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride

N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride (PubChem CID 87493026) has the molecular formula C25H26Cl2NOTi and a molecular weight of 475.26 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride
• PubChem CID: 87493026
• Molecular Formula: C25H26Cl2NOTi
• Molecular Weight: 475.26 g/mol
• Exact Mass: 474.09
• IUPAC Name: N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride
• SMILES: CN(C)CC1=CCC(c2[c-]c3ccccc3cc2)=C1.OCc1ccccc1.[Cl-].[Cl-].[Ti+3]
• InChI: InChI=1S/C18H18N.C7H8O.2ClH.Ti/c1-19(2)13-14-7-8-17(11-14)18-10-9-15-5-3-4-6-16(15)12-18;8-6-7-4-2-1-3-5-7;;;/h3-7,9-11H,8,13H2,1-2H3;1-5,8H,6H2;2*1H;/q-1;;;;+3/p-2
• InChIKey: FEKBKMFRUWQOHX-UHFFFAOYSA-L
• XLogP: -0.90
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.26
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride?

The IUPAC name of N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride (CID 87493026) is N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride.

What is the SMILES notation for N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride?

The canonical SMILES for N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride is CN(C)CC1=CCC(c2[c-]c3ccccc3cc2)=C1.OCc1ccccc1.[Cl-].[Cl-].[Ti+3].

What is the InChIKey of N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride?

The InChIKey is FEKBKMFRUWQOHX-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H18N.C7H8O.2ClH.Ti/c1-19(2)13-14-7-8-17(11-14)18-10-9-15-5-3-4-6-16(15)12-18;8-6-7-4-2-1-3-5-7;;;/h3-7,9-11H,8,13H2,1-2H3;1-5,8H,6H2;2*1H;/q-1;;;;+3/p-2.

What are the key properties of N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride?

N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride has a molecular weight of 475.26 g/mol, XLogP of -0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride is sourced from PubChem (CID 87493026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).