carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride

C11H29Cl3N3Ti — CID 173283467

IUPACcarbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride
SMILESC1C[N-]CCCNCCCNC1.Cl.Cl.Cl.[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C9H20N3.2CH3.3ClH.Ti/c1-4-10-6-2-8-12-9-3-7-11-5-1;;;;;;/h10-11H,1-9H2;2*1H3;3*1H;/q3*-1;;;;+3
InChIKeyCHBPEZZXUPMUBZ-UHFFFAOYSA-N
MW357.60 g/mol
LogP2.89
Rot. Bonds

About carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride

carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride (PubChem CID 173283467) has the molecular formula C11H29Cl3N3Ti and a molecular weight of 357.60 g/mol. Its IUPAC name is carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride.

Molecular Properties

Compound Namecarbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride
PubChem CID173283467
Molecular FormulaC11H29Cl3N3Ti
Molecular Weight357.60 g/mol
Exact Mass356.09
IUPAC Namecarbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride
SMILESC1C[N-]CCCNCCCNC1.Cl.Cl.Cl.[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C9H20N3.2CH3.3ClH.Ti/c1-4-10-6-2-8-12-9-3-7-11-5-1;;;;;;/h10-11H,1-9H2;2*1H3;3*1H;/q3*-1;;;;+3
InChIKeyCHBPEZZXUPMUBZ-UHFFFAOYSA-N
XLogP2.89
TPSA38.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride
CID 173283458
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CID 173282643
1,5-diaza-9-azanidacyclododecane;titanium(2+);chloride
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dichlorocobalt(1+);1,5,9-triaza-13-azanidacyclohexadecane
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carbanide;1,5-diaza-9-azanidacyclododecane;ethanone;titanium(4+);trihydrochloride
CID 173283352
1-aza-5-azanidacyclooctane;benzene;carbanide;titanium(3+);trihydrochloride
CID 173283105
1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride
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1,5,9,13,17-pentazacycloicosane
CID 20533697
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CID 11478723
1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 23302195
1,5,9-triazacyclododecane;hydrobromide
CID 45051876

Frequently Asked Questions

What is the IUPAC name of carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride?
The IUPAC name of carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride (CID 173283467) is carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride.
What is the SMILES notation for carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride?
The canonical SMILES for carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride is C1C[N-]CCCNCCCNC1.Cl.Cl.Cl.[CH3-].[CH3-].[Ti+3].
What is the InChIKey of carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride?
The InChIKey is CHBPEZZXUPMUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N3.2CH3.3ClH.Ti/c1-4-10-6-2-8-12-9-3-7-11-5-1;;;;;;/h10-11H,1-9H2;2*1H3;3*1H;/q3*-1;;;;+3.
What are the key properties of carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride?
carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride has a molecular weight of 357.60 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride is sourced from PubChem (CID 173283467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).