butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride

C17H23Cl2NTi-2 — CID 23014951

IUPACbutylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride
SMILESCCCC[NH-].[CH2-]c1ccccc1C1=C(C)C=CC1.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C13H13.C4H10N.2ClH.Ti/c1-10-6-3-4-8-12(10)13-9-5-7-11(13)2;1-2-3-4-5;;;/h3-8H,1,9H2,2H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyXENPRKYKDPOPPX-UHFFFAOYSA-L
MW360.15 g/mol
LogP-0.55
Rot. Bonds3

About butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride

butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride (PubChem CID 23014951) has the molecular formula C17H23Cl2NTi-2 and a molecular weight of 360.15 g/mol. Its IUPAC name is butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride.

Molecular Properties

Compound Namebutylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride
PubChem CID23014951
Molecular FormulaC17H23Cl2NTi-2
Molecular Weight360.15 g/mol
Exact Mass359.07
IUPAC Namebutylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride
SMILESCCCC[NH-].[CH2-]c1ccccc1C1=C(C)C=CC1.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C13H13.C4H10N.2ClH.Ti/c1-10-6-3-4-8-12(10)13-9-5-7-11(13)2;1-2-3-4-5;;;/h3-8H,1,9H2,2H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyXENPRKYKDPOPPX-UHFFFAOYSA-L
XLogP-0.55
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride
CID 87500910
butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride
CID 87501343
butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride
CID 87500954
1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride
CID 87500505
butylazanide;1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;titanium(2+);dihydrochloride
CID 87501379
butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride
CID 23016270
1,4-bis(2-methylcyclopenta-1,3-dien-1-yl)benzene
CID 173322239
bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride
CID 159165203
1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87394466
tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene
CID 91138721
butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dihydrochloride
CID 87500882
2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride
CID 87500616

Frequently Asked Questions

What is the IUPAC name of butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride?
The IUPAC name of butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride (CID 23014951) is butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride.
What is the SMILES notation for butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride?
The canonical SMILES for butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride is CCCC[NH-].[CH2-]c1ccccc1C1=C(C)C=CC1.[Cl-].[Cl-].[Ti+2].
What is the InChIKey of butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride?
The InChIKey is XENPRKYKDPOPPX-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H13.C4H10N.2ClH.Ti/c1-10-6-3-4-8-12(10)13-9-5-7-11(13)2;1-2-3-4-5;;;/h3-8H,1,9H2,2H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride?
butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride has a molecular weight of 360.15 g/mol, XLogP of -0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride is sourced from PubChem (CID 23014951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).