carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride

C13H32Cl3N3OTi — CID 173283352

IUPACcarbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride
SMILESC1C[N-]CCCNCCCNC1.C[C-]=O.Cl.Cl.Cl.[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C9H20N3.C2H3O.2CH3.3ClH.Ti/c1-4-10-6-2-8-12-9-3-7-11-5-1;1-2-3;;;;;;/h10-11H,1-9H2;1H3;2*1H3;3*1H;/q4*-1;;;;+4
InChIKeyIAZBTCPHUKJZQF-UHFFFAOYSA-N
MW400.65 g/mol
LogP3.00
Rot. Bonds

About carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride

carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride (PubChem CID 173283352) has the molecular formula C13H32Cl3N3OTi and a molecular weight of 400.65 g/mol. Its IUPAC name is carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride.

Molecular Properties

Compound Namecarbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride
PubChem CID173283352
Molecular FormulaC13H32Cl3N3OTi
Molecular Weight400.65 g/mol
Exact Mass399.11
IUPAC Namecarbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride
SMILESC1C[N-]CCCNCCCNC1.C[C-]=O.Cl.Cl.Cl.[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C9H20N3.C2H3O.2CH3.3ClH.Ti/c1-4-10-6-2-8-12-9-3-7-11-5-1;1-2-3;;;;;;/h10-11H,1-9H2;1H3;2*1H3;3*1H;/q4*-1;;;;+4
InChIKeyIAZBTCPHUKJZQF-UHFFFAOYSA-N
XLogP3.00
TPSA55.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride
CID 173283467
carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride
CID 173282643
carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride
CID 173283229
1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride
CID 173283458
1,5-diaza-9-azanidacyclododecane;titanium(2+);chloride
CID 22113549
dichlorocobalt(1+);1,5,9-triaza-13-azanidacyclohexadecane
CID 139802939
1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride
CID 173283105
1,4-diazepane;dihydrochloride
CID 23441047
1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride
CID 71676783
1,5,9,13,17-pentazacycloicosane
CID 20533697
1,4,7,10-tetrazacyclotridecane
CID 11478723
1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 23302195

Frequently Asked Questions

What is the IUPAC name of carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride?
The IUPAC name of carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride (CID 173283352) is carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride.
What is the SMILES notation for carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride?
The canonical SMILES for carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride is C1C[N-]CCCNCCCNC1.C[C-]=O.Cl.Cl.Cl.[CH3-].[CH3-].[Ti+4].
What is the InChIKey of carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride?
The InChIKey is IAZBTCPHUKJZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N3.C2H3O.2CH3.3ClH.Ti/c1-4-10-6-2-8-12-9-3-7-11-5-1;1-2-3;;;;;;/h10-11H,1-9H2;1H3;2*1H3;3*1H;/q4*-1;;;;+4.
What are the key properties of carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride?
carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride has a molecular weight of 400.65 g/mol, XLogP of 3.00, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride is sourced from PubChem (CID 173283352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).