tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride

C17H22Cl2NTi — CID 87500350

IUPACtert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride
SMILESCC([N-]C(C)(C)C)c1ccccc1C1=CC=CC1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C17H22N.2ClH.Ti/c1-13(18-17(2,3)4)15-11-7-8-12-16(15)14-9-5-6-10-14;;;/h5-9,11-13H,10H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyOIQLWNOMSBURAG-UHFFFAOYSA-L
MW359.14 g/mol
LogP-0.73
Rot. Bonds3

About tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride

tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride (PubChem CID 87500350) has the molecular formula C17H22Cl2NTi and a molecular weight of 359.14 g/mol. Its IUPAC name is tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride.

Molecular Properties

Compound Nametert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride
PubChem CID87500350
Molecular FormulaC17H22Cl2NTi
Molecular Weight359.14 g/mol
Exact Mass358.06
IUPAC Nametert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride
SMILESCC([N-]C(C)(C)C)c1ccccc1C1=CC=CC1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C17H22N.2ClH.Ti/c1-13(18-17(2,3)4)15-11-7-8-12-16(15)14-9-5-6-10-14;;;/h5-9,11-13H,10H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyOIQLWNOMSBURAG-UHFFFAOYSA-L
XLogP-0.73
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Benzalkonium Chloride
CID 3014024
Benzododecinium Chloride
CID 8753
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CID 31202
Benzphetamine
CID 5311017
Benzyldimethylstearylammonium chloride
CID 31204
Benzyldimethyltetradecylammonium chloride
CID 8755
Rolicyclidine
CID 62436
Benzyl triethylammonium chloride
CID 66133
Benzfetamine
CID 2341
Benzphetamine Hydrochloride
CID 11558159
Myristalkonium ion
CID 8756
Cetalkonium
CID 31203

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride?
The IUPAC name of tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride (CID 87500350) is tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride.
What is the SMILES notation for tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride?
The canonical SMILES for tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride is CC([N-]C(C)(C)C)c1ccccc1C1=CC=CC1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride?
The InChIKey is OIQLWNOMSBURAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H22N.2ClH.Ti/c1-13(18-17(2,3)4)15-11-7-8-12-16(15)14-9-5-6-10-14;;;/h5-9,11-13H,10H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride?
tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride has a molecular weight of 359.14 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(2-cyclopenta-1,3-dien-1-ylphenyl)ethyl]azanide;titanium(3+);dichloride is sourced from PubChem (CID 87500350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).