carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride

C13H34Cl3N4OTi-5 — CID 173283229

IUPACcarbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride
SMILESC1CNCCNCCNCC[N-]1.C[C-]=O.Cl.Cl.Cl.[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C8H19N4.C2H3O.3CH3.3ClH.Ti/c1-2-10-5-6-12-8-7-11-4-3-9-1;1-2-3;;;;;;;/h9-11H,1-8H2;1H3;3*1H3;3*1H;/q5*-1;;;;
InChIKeyHXNZOAHICQWZDX-UHFFFAOYSA-N
MW416.67 g/mol
LogP1.87
Rot. Bonds

About carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride

carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride (PubChem CID 173283229) has the molecular formula C13H34Cl3N4OTi-5 and a molecular weight of 416.67 g/mol. Its IUPAC name is carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride.

Molecular Properties

Compound Namecarbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride
PubChem CID173283229
Molecular FormulaC13H34Cl3N4OTi-5
Molecular Weight416.67 g/mol
Exact Mass415.13
IUPAC Namecarbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride
SMILESC1CNCCNCCNCC[N-]1.C[C-]=O.Cl.Cl.Cl.[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C8H19N4.C2H3O.3CH3.3ClH.Ti/c1-2-10-5-6-12-8-7-11-4-3-9-1;1-2-3;;;;;;;/h9-11H,1-8H2;1H3;3*1H3;3*1H;/q5*-1;;;;
InChIKeyHXNZOAHICQWZDX-UHFFFAOYSA-N
XLogP1.87
TPSA67.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.67
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;ethanone;titanium(4+);trihydrochloride
CID 173283352
1,4-diaza-7-azanidacyclononane;yttrium
CID 153379590
1,7-diaza-4,10-diazanidacyclododecane;protactinium
CID 167506231
carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride
CID 173282643
1-aza-5-azanidacyclooctane;carbanide;titanium(3+);trihydrochloride
CID 173283458
dichlorotitanium;piperazin-4-ide
CID 173283103
carbanide;1,5-diaza-9-azanidacyclododecane;titanium(3+);trihydrochloride
CID 173283467
magnesium;carbanide;piperazine;hydrochloride
CID 173300416
1,4,7-triazonane;pentahydrochloride
CID 75530446
1-methyl-1,4-diaza-7-azanidacyclononane;titanium(3+);dichloride
CID 161028196
1,5-diaza-9-azanidacyclododecane;titanium(2+);chloride
CID 22113549
1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride
CID 175059563

Frequently Asked Questions

What is the IUPAC name of carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride?
The IUPAC name of carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride (CID 173283229) is carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride.
What is the SMILES notation for carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride?
The canonical SMILES for carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride is C1CNCCNCCNCC[N-]1.C[C-]=O.Cl.Cl.Cl.[CH3-].[CH3-].[CH3-].[Ti].
What is the InChIKey of carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride?
The InChIKey is HXNZOAHICQWZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N4.C2H3O.3CH3.3ClH.Ti/c1-2-10-5-6-12-8-7-11-4-3-9-1;1-2-3;;;;;;;/h9-11H,1-8H2;1H3;3*1H3;3*1H;/q5*-1;;;;.
What are the key properties of carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride?
carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride has a molecular weight of 416.67 g/mol, XLogP of 1.87, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethanone;titanium;1,4,7-triaza-10-azanidacyclododecane;trihydrochloride is sourced from PubChem (CID 173283229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).