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

C20H30Cl2N2Ti-2 — CID 23016270

IUPACbutylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride
SMILESCCCC[NH-].[CH2-]Cc1ccccc1C1=CC(CN(C)C)=CC1.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C16H20N.C4H10N.2ClH.Ti/c1-4-14-7-5-6-8-16(14)15-10-9-13(11-15)12-17(2)3;1-2-3-4-5;;;/h5-9,11H,1,4,10,12H2,2-3H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyJAEVVCOEJLZSQE-UHFFFAOYSA-L
MW417.25 g/mol
LogP-0.82
Rot. Bonds6

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

butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride (PubChem CID 23016270) has the molecular formula C20H30Cl2N2Ti-2 and a molecular weight of 417.25 g/mol. Its IUPAC name is butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride.

Molecular Properties

Compound Namebutylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride
PubChem CID23016270
Molecular FormulaC20H30Cl2N2Ti-2
Molecular Weight417.25 g/mol
Exact Mass416.13
IUPAC Namebutylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride
SMILESCCCC[NH-].[CH2-]Cc1ccccc1C1=CC(CN(C)C)=CC1.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C16H20N.C4H10N.2ClH.Ti/c1-4-14-7-5-6-8-16(14)15-10-9-13(11-15)12-17(2)3;1-2-3-4-5;;;/h5-9,11H,1,4,10,12H2,2-3H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyJAEVVCOEJLZSQE-UHFFFAOYSA-L
XLogP-0.82
TPSA27.04 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 5-0.82
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

butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride
CID 87500882
[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]methanol
CID 68549929
1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride
CID 23016317
1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine
CID 68544297
N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine
CID 68551215
butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride
CID 23014951
butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride
CID 87501379
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,N-dimethyl-1-(2-octadecylphenyl)methanamine
CID 19374198
butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride
CID 87500954
N,N-dimethyl-1-(2-tetradecylphenyl)methanamine;hydrochloride
CID 175358884
1-(2-dodecylphenyl)-N,N-dimethylmethanamine;hydroiodide
CID 173329859

Frequently Asked Questions

What is the IUPAC name of butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride?
The IUPAC name of butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride (CID 23016270) is butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride.
What is the SMILES notation for butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride?
The canonical SMILES for butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride is CCCC[NH-].[CH2-]Cc1ccccc1C1=CC(CN(C)C)=CC1.[Cl-].[Cl-].[Ti+2].
What is the InChIKey of butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride?
The InChIKey is JAEVVCOEJLZSQE-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H20N.C4H10N.2ClH.Ti/c1-4-14-7-5-6-8-16(14)15-10-9-13(11-15)12-17(2)3;1-2-3-4-5;;;/h5-9,11H,1,4,10,12H2,2-3H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride?
butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride has a molecular weight of 417.25 g/mol, XLogP of -0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride is sourced from PubChem (CID 23016270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).