carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride

C16H42Cl3N4Ti-5 — CID 173282643

IUPACcarbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride
SMILESC1C[N-]CCCNCCCNCCCNC1.Cl.Cl.Cl.[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C12H27N4.4CH3.3ClH.Ti/c1-5-13-7-2-9-15-11-4-12-16-10-3-8-14-6-1;;;;;;;;/h13-15H,1-12H2;4*1H3;3*1H;/q5*-1;;;;
InChIKeyMMYMYNOBNOIFKU-UHFFFAOYSA-N
MW444.77 g/mol
LogP3.77
Rot. Bonds

About carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride

carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride (PubChem CID 173282643) has the molecular formula C16H42Cl3N4Ti-5 and a molecular weight of 444.77 g/mol. Its IUPAC name is carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride.

Molecular Properties

Compound Namecarbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride
PubChem CID173282643
Molecular FormulaC16H42Cl3N4Ti-5
Molecular Weight444.77 g/mol
Exact Mass443.20
IUPAC Namecarbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride
SMILESC1C[N-]CCCNCCCNCCCNC1.Cl.Cl.Cl.[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C12H27N4.4CH3.3ClH.Ti/c1-5-13-7-2-9-15-11-4-12-16-10-3-8-14-6-1;;;;;;;;/h13-15H,1-12H2;4*1H3;3*1H;/q5*-1;;;;
InChIKeyMMYMYNOBNOIFKU-UHFFFAOYSA-N
XLogP3.77
TPSA50.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.77
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 173283467
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1,5-diaza-9-azanidacyclododecane;titanium(2+);chloride
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Frequently Asked Questions

What is the IUPAC name of carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride?
The IUPAC name of carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride (CID 173282643) is carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride.
What is the SMILES notation for carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride?
The canonical SMILES for carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride is C1C[N-]CCCNCCCNCCCNC1.Cl.Cl.Cl.[CH3-].[CH3-].[CH3-].[CH3-].[Ti].
What is the InChIKey of carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride?
The InChIKey is MMYMYNOBNOIFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N4.4CH3.3ClH.Ti/c1-5-13-7-2-9-15-11-4-12-16-10-3-8-14-6-1;;;;;;;;/h13-15H,1-12H2;4*1H3;3*1H;/q5*-1;;;;.
What are the key properties of carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride?
carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride has a molecular weight of 444.77 g/mol, XLogP of 3.77, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;titanium;1,5,9-triaza-13-azanidacyclohexadecane;trihydrochloride is sourced from PubChem (CID 173282643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).