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

C18H24Cl2NTi — CID 87501377

IUPACbutyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride
SMILESCCCC[N-]C(C)(C)c1ccccc1C1=CC=CC1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H24N.2ClH.Ti/c1-4-5-14-19-18(2,3)17-13-9-8-12-16(17)15-10-6-7-11-15;;;/h6-10,12-13H,4-5,11,14H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyUNGGRUHJZVMMFI-UHFFFAOYSA-L
MW373.17 g/mol
LogP-0.56
Rot. Bonds6

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

butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride (PubChem CID 87501377) has the molecular formula C18H24Cl2NTi and a molecular weight of 373.17 g/mol. Its IUPAC name is butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride.

Molecular Properties

Compound Namebutyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride
PubChem CID87501377
Molecular FormulaC18H24Cl2NTi
Molecular Weight373.17 g/mol
Exact Mass372.08
IUPAC Namebutyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride
SMILESCCCC[N-]C(C)(C)c1ccccc1C1=CC=CC1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H24N.2ClH.Ti/c1-4-5-14-19-18(2,3)17-13-9-8-12-16(17)15-10-6-7-11-15;;;/h6-10,12-13H,4-5,11,14H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyUNGGRUHJZVMMFI-UHFFFAOYSA-L
XLogP-0.56
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Benzalkonium Chloride
CID 3014024
Phencyclidine
CID 6468
Benzododecinium Chloride
CID 8753
Benzylhexadecyldimethylammonium chloride
CID 31202
Benzyldimethylstearylammonium chloride
CID 31204
Phencyclidine Hydrochloride
CID 9795678
Benzyldimethyltetradecylammonium chloride
CID 8755
Rolicyclidine
CID 62436
Benzyl triethylammonium chloride
CID 66133
Benzphetamine Hydrochloride
CID 11558159
Myristalkonium ion
CID 8756
Cetalkonium
CID 31203

Frequently Asked Questions

What is the IUPAC name of butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride?
The IUPAC name of butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride (CID 87501377) is butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride.
What is the SMILES notation for butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride?
The canonical SMILES for butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride is CCCC[N-]C(C)(C)c1ccccc1C1=CC=CC1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride?
The InChIKey is UNGGRUHJZVMMFI-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H24N.2ClH.Ti/c1-4-5-14-19-18(2,3)17-13-9-8-12-16(17)15-10-6-7-11-15;;;/h6-10,12-13H,4-5,11,14H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride?
butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride has a molecular weight of 373.17 g/mol, XLogP of -0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-(2-cyclopenta-1,3-dien-1-ylphenyl)propan-2-yl]azanide;titanium(3+);dichloride is sourced from PubChem (CID 87501377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).