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

C8H22Cl3N2Ti — CID 173283458

IUPAC1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride
SMILESC1C[N-]CCCNC1.Cl.Cl.Cl.[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C6H13N2.2CH3.3ClH.Ti/c1-3-7-5-2-6-8-4-1;;;;;;/h7H,1-6H2;2*1H3;3*1H;/q3*-1;;;;+3
InChIKeyLCAFXXWKLUEZJD-UHFFFAOYSA-N
MW300.50 g/mol
LogP2.91
Rot. Bonds

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

1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride (PubChem CID 173283458) has the molecular formula C8H22Cl3N2Ti and a molecular weight of 300.50 g/mol. Its IUPAC name is 1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride.

Molecular Properties

Compound Name1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride
PubChem CID173283458
Molecular FormulaC8H22Cl3N2Ti
Molecular Weight300.50 g/mol
Exact Mass299.03
IUPAC Name1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride
SMILESC1C[N-]CCCNC1.Cl.Cl.Cl.[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C6H13N2.2CH3.3ClH.Ti/c1-3-7-5-2-6-8-4-1;;;;;;/h7H,1-6H2;2*1H3;3*1H;/q3*-1;;;;+3
InChIKeyLCAFXXWKLUEZJD-UHFFFAOYSA-N
XLogP2.91
TPSA26.13 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride?
The IUPAC name of 1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride (CID 173283458) is 1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride.
What is the SMILES notation for 1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride?
The canonical SMILES for 1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride is C1C[N-]CCCNC1.Cl.Cl.Cl.[CH3-].[CH3-].[Ti+3].
What is the InChIKey of 1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride?
The InChIKey is LCAFXXWKLUEZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2.2CH3.3ClH.Ti/c1-3-7-5-2-6-8-4-1;;;;;;/h7H,1-6H2;2*1H3;3*1H;/q3*-1;;;;+3.
What are the key properties of 1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride?
1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride has a molecular weight of 300.50 g/mol, XLogP of 2.91, 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;carbanide;titanium(3+);trihydrochloride is sourced from PubChem (CID 173283458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).