butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride

C18H27Cl2NTi — CID 87501379

IUPACbutylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride
SMILESCCCC[NH-].C[C-](C)c1ccccc1C1=CC=CC1.Cl.Cl.[Ti+2]
InChIInChI=1S/C14H15.C4H10N.2ClH.Ti/c1-11(2)13-9-5-6-10-14(13)12-7-3-4-8-12;1-2-3-4-5;;;/h3-7,9-10H,8H2,1-2H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2
InChIKeyRIWMQORTWBVVGY-UHFFFAOYSA-N
MW376.19 g/mol
LogP6.67
Rot. Bonds4

About butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride

butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride (PubChem CID 87501379) has the molecular formula C18H27Cl2NTi and a molecular weight of 376.19 g/mol. Its IUPAC name is butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride.

Molecular Properties

Compound Namebutylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride
PubChem CID87501379
Molecular FormulaC18H27Cl2NTi
Molecular Weight376.19 g/mol
Exact Mass375.10
IUPAC Namebutylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride
SMILESCCCC[NH-].C[C-](C)c1ccccc1C1=CC=CC1.Cl.Cl.[Ti+2]
InChIInChI=1S/C14H15.C4H10N.2ClH.Ti/c1-11(2)13-9-5-6-10-14(13)12-7-3-4-8-12;1-2-3-4-5;;;/h3-7,9-10H,8H2,1-2H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2
InChIKeyRIWMQORTWBVVGY-UHFFFAOYSA-N
XLogP6.67
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.19
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride
CID 87500070
2-cyclopenta-1,3-dien-1-yl-9-propyl-9H-fluorene
CID 90787993
butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride
CID 23014951
butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride
CID 87501377
butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride
CID 87500882
1-cyclopenta-1,3-dien-1-yl-2-ethylbenzene;phenylazanide;titanium(2+);dichloride
CID 23016187
2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene
CID 144960325
CID 21072158
CID 21072158
1-cyclopenta-1,3-dien-1-yl-2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)benzene
CID 139725078
butylazanide;nickel(2+)
CID 19849066
2-cyclopenta-1,3-dien-1-yl-1-propyl-9H-fluorene
CID 21254346
butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride
CID 23016270

Frequently Asked Questions

What is the IUPAC name of butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride?
The IUPAC name of butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride (CID 87501379) is butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride.
What is the SMILES notation for butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride?
The canonical SMILES for butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride is CCCC[NH-].C[C-](C)c1ccccc1C1=CC=CC1.Cl.Cl.[Ti+2].
What is the InChIKey of butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride?
The InChIKey is RIWMQORTWBVVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15.C4H10N.2ClH.Ti/c1-11(2)13-9-5-6-10-14(13)12-7-3-4-8-12;1-2-3-4-5;;;/h3-7,9-10H,8H2,1-2H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2.
What are the key properties of butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride?
butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride has a molecular weight of 376.19 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride is sourced from PubChem (CID 87501379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).