2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid

C19H36F3N4O6+ — CID 89421136

IUPAC2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESCN(/[N+]([O-])=N/OC1CCC(C(=O)OCC[N+](C)(C)C)CC1)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H35N4O4.C2HF3O2/c1-17(2,3)19(4)20(23)18-25-15-10-8-14(9-11-15)16(22)24-13-12-21(5,6)7;3-2(4,5)1(6)7/h14-15H,8-13H2,1-7H3;(H,6,7)/q+1;/b20-18-;
InChIKeyREYNDROEJNSPME-GQQUDWLYSA-N
MW473.51 g/mol
LogP2.97
Rot. Bonds7

About 2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid

2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid (PubChem CID 89421136) has the molecular formula C19H36F3N4O6+ and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid
PubChem CID89421136
Molecular FormulaC19H36F3N4O6+
Molecular Weight473.51 g/mol
Exact Mass473.26
IUPAC Name2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESCN(/[N+]([O-])=N/OC1CCC(C(=O)OCC[N+](C)(C)C)CC1)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H35N4O4.C2HF3O2/c1-17(2,3)19(4)20(23)18-25-15-10-8-14(9-11-15)16(22)24-13-12-21(5,6)7;3-2(4,5)1(6)7/h14-15H,8-13H2,1-7H3;(H,6,7)/q+1;/b20-18-;
InChIKeyREYNDROEJNSPME-GQQUDWLYSA-N
XLogP2.97
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate
CID 54674907
(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358237
(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium
CID 54674746
(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium
CID 54674586
(Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium
CID 172943103
(Z)-[tert-butyl(methyl)amino]-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]oxyimino-oxidoazanium
CID 88890592
(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide
CID 172935264
(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358459
(E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium
CID 57330868
2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium
CID 3065836
cis-ethyl (1R,3S)-3-aminocyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 86717536
2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid
CID 146921339

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid (CID 89421136) is 2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid is CN(/[N+]([O-])=N/OC1CCC(C(=O)OCC[N+](C)(C)C)CC1)C(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid?
The InChIKey is REYNDROEJNSPME-GQQUDWLYSA-N. The full InChI is InChI=1S/C17H35N4O4.C2HF3O2/c1-17(2,3)19(4)20(23)18-25-15-10-8-14(9-11-15)16(22)24-13-12-21(5,6)7;3-2(4,5)1(6)7/h14-15H,8-13H2,1-7H3;(H,6,7)/q+1;/b20-18-;.
What are the key properties of 2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid?
2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid has a molecular weight of 473.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89421136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).