2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate

C20H37F3N4O6 — CID 54674907

IUPAC2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate
SMILESCCN(/[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/C18H37N4O4.C2HF3O2/c1-8-20(18(2,3)4)21(24)19-26-16-11-9-15(10-12-16)17(23)25-14-13-22(5,6)7;3-2(4,5)1(6)7/h15-16H,8-14H2,1-7H3;(H,6,7)/q+1;/p-1/b21-19+;
InChIKeyGJDNUGKJRFLHQS-UXJRWBAGSA-M
MW486.53 g/mol
LogP2.02
Rot. Bonds8

About 2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate

2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 54674907) has the molecular formula C20H37F3N4O6 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID54674907
Molecular FormulaC20H37F3N4O6
Molecular Weight486.53 g/mol
Exact Mass486.27
IUPAC Name2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate
SMILESCCN(/[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/C18H37N4O4.C2HF3O2/c1-8-20(18(2,3)4)21(24)19-26-16-11-9-15(10-12-16)17(23)25-14-13-22(5,6)7;3-2(4,5)1(6)7/h15-16H,8-14H2,1-7H3;(H,6,7)/q+1;/p-1/b21-19+;
InChIKeyGJDNUGKJRFLHQS-UXJRWBAGSA-M
XLogP2.02
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid
CID 89421136
(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium
CID 54674586
(Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide
CID 172983582
(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358459
(Z)-[tert-butyl(ethyl)amino]-(1-cyclohexylpiperidin-4-yl)oxyimino-oxidoazanium
CID 88575351
(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358237
2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium
CID 3065836
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
(Z)-[tert-butyl(methyl)amino]-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]oxyimino-oxidoazanium
CID 88890592
[tert-butyl(ethyl)amino]-hydroxyimino-oxidoazanium
CID 172706340
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate (CID 54674907) is 2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate is CCN(/[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-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is GJDNUGKJRFLHQS-UXJRWBAGSA-M. The full InChI is InChI=1S/C18H37N4O4.C2HF3O2/c1-8-20(18(2,3)4)21(24)19-26-16-11-9-15(10-12-16)17(23)25-14-13-22(5,6)7;3-2(4,5)1(6)7/h15-16H,8-14H2,1-7H3;(H,6,7)/q+1;/p-1/b21-19+;.
What are the key properties of 2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate?
2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 486.53 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 54674907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).