1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride

C13H24Cl3N2Ti — CID 173283105

IUPAC1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride
SMILESC1C[N-]CCCNC1.Cl.Cl.Cl.[CH3-].[Ti+3].[c-]1ccccc1
InChIInChI=1S/C6H13N2.C6H5.CH3.3ClH.Ti/c1-3-7-5-2-6-8-4-1;1-2-4-6-5-3-1;;;;;/h7H,1-6H2;1-5H;1H3;3*1H;/q3*-1;;;;+3
InChIKeyQTJMWCWDEOMUJV-UHFFFAOYSA-N
MW362.58 g/mol
LogP3.94
Rot. Bonds

About 1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride

1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride (PubChem CID 173283105) has the molecular formula C13H24Cl3N2Ti and a molecular weight of 362.58 g/mol. Its IUPAC name is 1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride.

Molecular Properties

Compound Name1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride
PubChem CID173283105
Molecular FormulaC13H24Cl3N2Ti
Molecular Weight362.58 g/mol
Exact Mass361.05
IUPAC Name1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride
SMILESC1C[N-]CCCNC1.Cl.Cl.Cl.[CH3-].[Ti+3].[c-]1ccccc1
InChIInChI=1S/C6H13N2.C6H5.CH3.3ClH.Ti/c1-3-7-5-2-6-8-4-1;1-2-4-6-5-3-1;;;;;/h7H,1-6H2;1-5H;1H3;3*1H;/q3*-1;;;;+3
InChIKeyQTJMWCWDEOMUJV-UHFFFAOYSA-N
XLogP3.94
TPSA26.13 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride
CID 173283458
carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride
CID 173283467
carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride
CID 173282643
1,5-diaza-9-azanidacyclododecane;titanium(2+);chloride
CID 22113549
magnesium;benzene;carbanide;hydrochloride
CID 87590020
benzene;chromium
CID 57417677
dichlorocobalt(1+);1,5,9-triaza-13-azanidacyclohexadecane
CID 139802939
benzene;chromium;chromium(3+)
CID 175769091
benzene;carbanide;rhenium
CID 59092745
magnesium;benzene;hydrochloride
CID 174786510
benzene;carbanide;titanium(4+)
CID 23075151
carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride
CID 173283352

Frequently Asked Questions

What is the IUPAC name of 1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride?
The IUPAC name of 1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride (CID 173283105) is 1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride.
What is the SMILES notation for 1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride?
The canonical SMILES for 1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride is C1C[N-]CCCNC1.Cl.Cl.Cl.[CH3-].[Ti+3].[c-]1ccccc1.
What is the InChIKey of 1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride?
The InChIKey is QTJMWCWDEOMUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2.C6H5.CH3.3ClH.Ti/c1-3-7-5-2-6-8-4-1;1-2-4-6-5-3-1;;;;;/h7H,1-6H2;1-5H;1H3;3*1H;/q3*-1;;;;+3.
What are the key properties of 1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride?
1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride has a molecular weight of 362.58 g/mol, XLogP of 3.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride is sourced from PubChem (CID 173283105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).