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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).