butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride

C18H24Cl2NTi — CID 87501343

IUPACbutyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride
SMILESCCCC[N-]C(C)c1ccccc1C1=C(C)C=CC1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H24N.2ClH.Ti/c1-4-5-13-19-15(3)17-10-6-7-11-18(17)16-12-8-9-14(16)2;;;/h6-11,15H,4-5,12-13H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyGSPWUEZNNMLZCC-UHFFFAOYSA-L
MW373.17 g/mol
LogP-0.34
Rot. Bonds6

About butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride

butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride (PubChem CID 87501343) has the molecular formula C18H24Cl2NTi and a molecular weight of 373.17 g/mol. Its IUPAC name is butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride.

Molecular Properties

Compound Namebutyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride
PubChem CID87501343
Molecular FormulaC18H24Cl2NTi
Molecular Weight373.17 g/mol
Exact Mass372.08
IUPAC Namebutyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride
SMILESCCCC[N-]C(C)c1ccccc1C1=C(C)C=CC1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H24N.2ClH.Ti/c1-4-5-13-19-15(3)17-10-6-7-11-18(17)16-12-8-9-14(16)2;;;/h6-11,15H,4-5,12-13H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyGSPWUEZNNMLZCC-UHFFFAOYSA-L
XLogP-0.34
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 ≤ 5-0.34
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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Frequently Asked Questions

What is the IUPAC name of butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride?
The IUPAC name of butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride (CID 87501343) is butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride.
What is the SMILES notation for butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride?
The canonical SMILES for butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride is CCCC[N-]C(C)c1ccccc1C1=C(C)C=CC1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride?
The InChIKey is GSPWUEZNNMLZCC-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H24N.2ClH.Ti/c1-4-5-13-19-15(3)17-10-6-7-11-18(17)16-12-8-9-14(16)2;;;/h6-11,15H,4-5,12-13H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride?
butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride has a molecular weight of 373.17 g/mol, XLogP of -0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride is sourced from PubChem (CID 87501343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).