1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride

C25H26Cl2N2Ti-2 — CID 23016317

IUPAC1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride
SMILES[CH2-]c1c(C2=CC(CN(C)C)=CC2)ccc2ccccc12.[Cl-].[Cl-].[NH-]c1ccccc1.[Ti+2]
InChIInChI=1S/C19H20N.C6H6N.2ClH.Ti/c1-14-18-7-5-4-6-16(18)10-11-19(14)17-9-8-15(12-17)13-20(2)3;7-6-4-2-1-3-5-6;;;/h4-8,10-12H,1,9,13H2,2-3H3;1-5,7H;2*1H;/q2*-1;;;+2/p-2
InChIKeyVTEGKVQMZRHVMX-UHFFFAOYSA-L
MW473.27 g/mol
LogP0.67
Rot. Bonds3

About 1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride

1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride (PubChem CID 23016317) has the molecular formula C25H26Cl2N2Ti-2 and a molecular weight of 473.27 g/mol. Its IUPAC name is 1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride.

Molecular Properties

Compound Name1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride
PubChem CID23016317
Molecular FormulaC25H26Cl2N2Ti-2
Molecular Weight473.27 g/mol
Exact Mass472.10
IUPAC Name1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride
SMILES[CH2-]c1c(C2=CC(CN(C)C)=CC2)ccc2ccccc12.[Cl-].[Cl-].[NH-]c1ccccc1.[Ti+2]
InChIInChI=1S/C19H20N.C6H6N.2ClH.Ti/c1-14-18-7-5-4-6-16(18)10-11-19(14)17-9-8-15(12-17)13-20(2)3;7-6-4-2-1-3-5-6;;;/h4-8,10-12H,1,9,13H2,2-3H3;1-5,7H;2*1H;/q2*-1;;;+2/p-2
InChIKeyVTEGKVQMZRHVMX-UHFFFAOYSA-L
XLogP0.67
TPSA27.04 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.27
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine
CID 68544297
N-[[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl]-2,4,6-trimethylaniline
CID 23015932
N,N-dimethyl-1-[4-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;phenylmethanol;titanium(3+);dichloride
CID 87493026
N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine
CID 68551215
1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine
CID 91427773
4-[1-(butyliminomethyl)naphthalen-2-yl]-N,N-dimethylcyclopenta-1,4-dien-1-amine
CID 23015478
[2-(3-methylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-phenylmethanone
CID 23015860
1-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]ethanol;titanium(2+);dichloride
CID 87493909
[2-[2-(3-methylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]phenyl]methanol
CID 68547710
2-methyl-N-[[2-(3-methylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]methyl]propan-2-amine
CID 23014795
phenanthrene;toluene
CID 158347700
4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one
CID 82247336

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride?
The IUPAC name of 1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride (CID 23016317) is 1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride.
What is the SMILES notation for 1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride?
The canonical SMILES for 1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride is [CH2-]c1c(C2=CC(CN(C)C)=CC2)ccc2ccccc12.[Cl-].[Cl-].[NH-]c1ccccc1.[Ti+2].
What is the InChIKey of 1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride?
The InChIKey is VTEGKVQMZRHVMX-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H20N.C6H6N.2ClH.Ti/c1-14-18-7-5-4-6-16(18)10-11-19(14)17-9-8-15(12-17)13-20(2)3;7-6-4-2-1-3-5-6;;;/h4-8,10-12H,1,9,13H2,2-3H3;1-5,7H;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of 1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride?
1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride has a molecular weight of 473.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride is sourced from PubChem (CID 23016317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).