bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate

C34H52N2O8S — CID 162394226

IUPACbis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate
SMILESCC[NH2+]CCOC(=O)C1(c2ccccc2)CCCCC1.CC[NH2+]CCOC(=O)C1(c2ccccc2)CCCCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C17H25NO2.H2O4S/c2*1-2-18-13-14-20-16(19)17(11-7-4-8-12-17)15-9-5-3-6-10-15;1-5(2,3)4/h2*3,5-6,9-10,18H,2,4,7-8,11-14H2,1H3;(H2,1,2,3,4)
InChIKeyRNVSUZTUGYNYBK-UHFFFAOYSA-N
MW648.86 g/mol
LogP2.69
Rot. Bonds12

About bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate

bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate (PubChem CID 162394226) has the molecular formula C34H52N2O8S and a molecular weight of 648.86 g/mol. Its IUPAC name is bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate.

Molecular Properties

Compound Namebis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate
PubChem CID162394226
Molecular FormulaC34H52N2O8S
Molecular Weight648.86 g/mol
Exact Mass648.34
IUPAC Namebis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate
SMILESCC[NH2+]CCOC(=O)C1(c2ccccc2)CCCCC1.CC[NH2+]CCOC(=O)C1(c2ccccc2)CCCCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C17H25NO2.H2O4S/c2*1-2-18-13-14-20-16(19)17(11-7-4-8-12-17)15-9-5-3-6-10-15;1-5(2,3)4/h2*3,5-6,9-10,18H,2,4,7-8,11-14H2,1H3;(H2,1,2,3,4)
InChIKeyRNVSUZTUGYNYBK-UHFFFAOYSA-N
XLogP2.69
TPSA166.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.86
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203
2-(dimethylamino)ethyl 1-phenylcyclopentane-1-carboxylate chloride
CID 53312763
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride
CID 163331456
2-(diethylamino)ethyl 1-phenylcyclobutane-1-carboxylate
CID 23295003
2-[2-(dimethylamino)ethyl-methylamino]ethyl 1-phenylcyclopentane-1-carboxylate
CID 25066162
2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride
CID 67678429
[(2R)-1-methylpiperidin-2-yl]methyl 1-phenylcyclohexane-1-carboxylate
CID 46213709
1-(1-phenylcyclopentyl)propan-1-one
CID 63080096
ethyl 4-phenyl-1-(1-phenylcyclohexyl)piperidine-4-carboxylate;hydrobromide
CID 138396780
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
[2-(2,6-diethylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611306

Frequently Asked Questions

What is the IUPAC name of bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate?
The IUPAC name of bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate (CID 162394226) is bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate.
What is the SMILES notation for bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate?
The canonical SMILES for bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate is CC[NH2+]CCOC(=O)C1(c2ccccc2)CCCCC1.CC[NH2+]CCOC(=O)C1(c2ccccc2)CCCCC1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate?
The InChIKey is RNVSUZTUGYNYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H25NO2.H2O4S/c2*1-2-18-13-14-20-16(19)17(11-7-4-8-12-17)15-9-5-3-6-10-15;1-5(2,3)4/h2*3,5-6,9-10,18H,2,4,7-8,11-14H2,1H3;(H2,1,2,3,4).
What are the key properties of bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate?
bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate has a molecular weight of 648.86 g/mol, XLogP of 2.69, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate is sourced from PubChem (CID 162394226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).