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

C20H32Cl2N2Ti — CID 87500882

IUPACbutylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride
SMILESCCCC[NH-].C[CH-]c1ccccc1C1=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;;;/h4-9,11H,10,12H2,1-3H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2
InChIKeyPDEOTZCDWUZFEP-UHFFFAOYSA-N
MW419.26 g/mol
LogP6.21
Rot. Bonds6

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

butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride (PubChem CID 87500882) has the molecular formula C20H32Cl2N2Ti and a molecular weight of 419.26 g/mol. Its IUPAC name is butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride.

Molecular Properties

Compound Namebutylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride
PubChem CID87500882
Molecular FormulaC20H32Cl2N2Ti
Molecular Weight419.26 g/mol
Exact Mass418.14
IUPAC Namebutylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride
SMILESCCCC[NH-].C[CH-]c1ccccc1C1=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;;;/h4-9,11H,10,12H2,1-3H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2
InChIKeyPDEOTZCDWUZFEP-UHFFFAOYSA-N
XLogP6.21
TPSA27.04 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.26
LogP ≤ 56.21
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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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+);dihydrochloride?
The IUPAC name of butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride (CID 87500882) is butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride.
What is the SMILES notation for butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride?
The canonical SMILES for butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride is CCCC[NH-].C[CH-]c1ccccc1C1=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+);dihydrochloride?
The InChIKey is PDEOTZCDWUZFEP-UHFFFAOYSA-N. 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;;;/h4-9,11H,10,12H2,1-3H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2.
What are the key properties of butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride?
butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride has a molecular weight of 419.26 g/mol, XLogP of 6.21, 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+);dihydrochloride is sourced from PubChem (CID 87500882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).