bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol

C15H42N3O3Ti+3 — CID 87118685

IUPACbis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol
SMILESCC(C)O.CCN(C)C.CCN(C)C.CC[N+](C)(C)O.O=[Ti+2]
InChIInChI=1S/C4H12NO.2C4H11N.C3H8O.O.Ti/c1-4-5(2,3)6;2*1-4-5(2)3;1-3(2)4;;/h6H,4H2,1-3H3;2*4H2,1-3H3;3-4H,1-2H3;;/q+1;;;;;+2
InChIKeyHQEUAIZOUSYJFD-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.87
Rot. Bonds3

About bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol

bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol (PubChem CID 87118685) has the molecular formula C15H42N3O3Ti+3 and a molecular weight of 360.39 g/mol. Its IUPAC name is bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol.

Molecular Properties

Compound Namebis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol
PubChem CID87118685
Molecular FormulaC15H42N3O3Ti+3
Molecular Weight360.39 g/mol
Exact Mass360.27
IUPAC Namebis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol
SMILESCC(C)O.CCN(C)C.CCN(C)C.CC[N+](C)(C)O.O=[Ti+2]
InChIInChI=1S/C4H12NO.2C4H11N.C3H8O.O.Ti/c1-4-5(2,3)6;2*1-4-5(2)3;1-3(2)4;;/h6H,4H2,1-3H3;2*4H2,1-3H3;3-4H,1-2H3;;/q+1;;;;;+2
InChIKeyHQEUAIZOUSYJFD-UHFFFAOYSA-N
XLogP1.87
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylethanamine;bis(ethyl-hydroxy-dimethylazanium);oxotitanium(1+)
CID 87355408
N,N-dimethylethanamine;2-hydroxypropanoic acid
CID 174810971
N,N-dimethylethanamine;2-methylpropane
CID 145274023
azane;N,N-dimethylethanamine
CID 91593223
bis(N,N-dimethylethanamine);methane
CID 160872665
N,N-dimethylethanamine;hydroiodide
CID 173048873
N,N-dimethylethanamine;methane
CID 159924855
N,N-dimethyl-1-phenylmethanamine;ethyl-hydroxy-dimethylazanium
CID 173434737
carbon dioxide;N,N-dimethylethanamine
CID 158904946
oxotitanium(2+);propane;bis(propan-2-ol)
CID 87058095
N,N-dimethylmethanamine;fluoromethane;hydroxy(trimethyl)azanium;methanol;tris(2-methylpropane);propane
CID 160807590
N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol
CID 159144844

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol?
The IUPAC name of bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol (CID 87118685) is bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol.
What is the SMILES notation for bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol?
The canonical SMILES for bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol is CC(C)O.CCN(C)C.CCN(C)C.CC[N+](C)(C)O.O=[Ti+2].
What is the InChIKey of bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol?
The InChIKey is HQEUAIZOUSYJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12NO.2C4H11N.C3H8O.O.Ti/c1-4-5(2,3)6;2*1-4-5(2)3;1-3(2)4;;/h6H,4H2,1-3H3;2*4H2,1-3H3;3-4H,1-2H3;;/q+1;;;;;+2.
What are the key properties of bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol?
bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol has a molecular weight of 360.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylethanamine);ethyl-hydroxy-dimethylazanium;oxotitanium(2+);propan-2-ol is sourced from PubChem (CID 87118685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).