butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride

C19H29Cl2NTi — CID 87500954

IUPACbutylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride
SMILESCCCC[NH-].Cl.Cl.[CH2-]c1ccccc1C1=C(C)C(C)=CC1C.[Ti+2]
InChIInChI=1S/C15H17.C4H10N.2ClH.Ti/c1-10-7-5-6-8-14(10)15-12(3)9-11(2)13(15)4;1-2-3-4-5;;;/h5-9,12H,1H2,2-4H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2
InChIKeyXOWKXNHAVPHADL-UHFFFAOYSA-N
MW390.22 g/mol
LogP6.92
Rot. Bonds3

About butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride

butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride (PubChem CID 87500954) has the molecular formula C19H29Cl2NTi and a molecular weight of 390.22 g/mol. Its IUPAC name is butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride.

Molecular Properties

Compound Namebutylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride
PubChem CID87500954
Molecular FormulaC19H29Cl2NTi
Molecular Weight390.22 g/mol
Exact Mass389.12
IUPAC Namebutylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride
SMILESCCCC[NH-].Cl.Cl.[CH2-]c1ccccc1C1=C(C)C(C)=CC1C.[Ti+2]
InChIInChI=1S/C15H17.C4H10N.2ClH.Ti/c1-10-7-5-6-8-14(10)15-12(3)9-11(2)13(15)4;1-2-3-4-5;;;/h5-9,12H,1H2,2-4H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2
InChIKeyXOWKXNHAVPHADL-UHFFFAOYSA-N
XLogP6.92
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.22
LogP ≤ 56.92
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

butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride
CID 23014951
1-propan-2-yl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dihydrochloride
CID 87500453
[2-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]naphthalen-1-yl]methanimine
CID 90836351
1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride
CID 87500377
N-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine
CID 23015400
1-butyl-2-(4-methylphenyl)benzene
CID 58626581
magnesium;1-hexyl-2-methanidylbenzene;chloride
CID 88593119
CID 173222290
CID 173222290
pentane;toluene;dihydrochloride
CID 174930487
bis(heptane);toluene
CID 157306102
benzene;heptane;hexane;toluene
CID 160959480
CID 173022144
CID 173022144

Frequently Asked Questions

What is the IUPAC name of butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride?
The IUPAC name of butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride (CID 87500954) is butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride.
What is the SMILES notation for butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride?
The canonical SMILES for butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride is CCCC[NH-].Cl.Cl.[CH2-]c1ccccc1C1=C(C)C(C)=CC1C.[Ti+2].
What is the InChIKey of butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride?
The InChIKey is XOWKXNHAVPHADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17.C4H10N.2ClH.Ti/c1-10-7-5-6-8-14(10)15-12(3)9-11(2)13(15)4;1-2-3-4-5;;;/h5-9,12H,1H2,2-4H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;+2.
What are the key properties of butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride?
butylazanide;1-methanidyl-2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride has a molecular weight of 390.22 g/mol, XLogP of 6.92, 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-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride is sourced from PubChem (CID 87500954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).