carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+)

C19H40NO5PSTi — CID 162061737

IUPACcarbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+)
SMILESCC(C)=O.CCN(C)C.CP(C)(=O)O.Cc1ccc(S(C)(=O)=O)cc1.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/C8H10O2S.C4H11N.C3H6O.C2H7O2P.2CH3.Ti/c1-7-3-5-8(6-4-7)11(2,9)10;1-4-5(2)3;1-3(2)4;1-5(2,3)4;;;/h3-6H,1-2H3;4H2,1-3H3;1-2H3;1-2H3,(H,3,4);2*1H3;/q;;;;2*-1;+2
InChIKeyYZXXVYHSKHJNRV-UHFFFAOYSA-N
MW473.44 g/mol
LogP3.98
Rot. Bonds2

About carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+)

carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+) (PubChem CID 162061737) has the molecular formula C19H40NO5PSTi and a molecular weight of 473.44 g/mol. Its IUPAC name is carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+).

Molecular Properties

Compound Namecarbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+)
PubChem CID162061737
Molecular FormulaC19H40NO5PSTi
Molecular Weight473.44 g/mol
Exact Mass473.18
IUPAC Namecarbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+)
SMILESCC(C)=O.CCN(C)C.CP(C)(=O)O.Cc1ccc(S(C)(=O)=O)cc1.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/C8H10O2S.C4H11N.C3H6O.C2H7O2P.2CH3.Ti/c1-7-3-5-8(6-4-7)11(2,9)10;1-4-5(2)3;1-3(2)4;1-5(2,3)4;;;/h3-6H,1-2H3;4H2,1-3H3;1-2H3;1-2H3,(H,3,4);2*1H3;/q;;;;2*-1;+2
InChIKeyYZXXVYHSKHJNRV-UHFFFAOYSA-N
XLogP3.98
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+) with MolForge

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Related Compounds

dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid
CID 71445382
2-(dimethylamino)-1-(4-methylsulfonylphenyl)ethanone
CID 170896030
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
1-(1-diethoxyphosphorylethenylsulfonyl)-4-methylbenzene
CID 23421835
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
N,N-diethyl-4-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2093173
ethoxy-[(4-methylphenyl)sulfonyloxymethyl]phosphinic acid
CID 10957350
N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide
CID 11391555
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
4-methyl-N-(4-methylphenyl)sulfonyl-N-(2-oxopropyl)benzenesulfonamide
CID 102235339

Frequently Asked Questions

What is the IUPAC name of carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+)?
The IUPAC name of carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+) (CID 162061737) is carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+).
What is the SMILES notation for carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+)?
The canonical SMILES for carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+) is CC(C)=O.CCN(C)C.CP(C)(=O)O.Cc1ccc(S(C)(=O)=O)cc1.[CH3-].[CH3-].[Ti+2].
What is the InChIKey of carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+)?
The InChIKey is YZXXVYHSKHJNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S.C4H11N.C3H6O.C2H7O2P.2CH3.Ti/c1-7-3-5-8(6-4-7)11(2,9)10;1-4-5(2)3;1-3(2)4;1-5(2,3)4;;;/h3-6H,1-2H3;4H2,1-3H3;1-2H3;1-2H3,(H,3,4);2*1H3;/q;;;;2*-1;+2.
What are the key properties of carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+)?
carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+) has a molecular weight of 473.44 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;N,N-dimethylethanamine;dimethylphosphinic acid;1-methyl-4-methylsulfonylbenzene;propan-2-one;titanium(2+) is sourced from PubChem (CID 162061737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).