bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride

C48H90Cl2NTi — CID 173204654

IUPACbis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C38H80N.2C5H5.2ClH.Ti/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2*1-2-4-5-3-1;;;/h5-38H2,1-4H3;2*1-3H,4H2;2*1H;/q+1;2*-1;;;+3/p-2
InChIKeyASYPQWLGEFIFND-UHFFFAOYSA-L
MW800.03 g/mol
LogP10.20
Rot. Bonds34

About bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride

bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride (PubChem CID 173204654) has the molecular formula C48H90Cl2NTi and a molecular weight of 800.03 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride
PubChem CID173204654
Molecular FormulaC48H90Cl2NTi
Molecular Weight800.03 g/mol
Exact Mass798.59
IUPAC Namebis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C38H80N.2C5H5.2ClH.Ti/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2*1-2-4-5-3-1;;;/h5-38H2,1-4H3;2*1-3H,4H2;2*1H;/q+1;2*-1;;;+3/p-2
InChIKeyASYPQWLGEFIFND-UHFFFAOYSA-L
XLogP10.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.03
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

carbanide;cyclopenta-1,3-diene;tris(dibutylazanide);titanium(3+)
CID 173323257
decyl-dimethyl-nonylazanium chloride
CID 23185420
hexyl-icosyl-dimethylazanium chloride
CID 141083999
didecyl(dimethyl)azanium hydroxide
CID 11595363
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-hexyl-dimethylazanium chloride
CID 19369138
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride (CID 173204654) is bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride?
The InChIKey is ASYPQWLGEFIFND-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H80N.2C5H5.2ClH.Ti/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2*1-2-4-5-3-1;;;/h5-38H2,1-4H3;2*1-3H,4H2;2*1H;/q+1;2*-1;;;+3/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride?
bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride has a molecular weight of 800.03 g/mol, XLogP of 10.20, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);dimethyl(dioctadecyl)azanium;titanium(3+);dichloride is sourced from PubChem (CID 173204654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).