bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate

C48H62N4O14S2 — CID 23324782

IUPACbis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate
SMILESCOC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[NH+](CCc2ccsc2)CC1.COC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[NH+](CCc2ccsc2)CC1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C23H30N2O5S.C2H2O4/c2*1-18(26)25(30-16-20-6-4-5-7-21(20)28-2)23(22(27)29-3)10-13-24(14-11-23)12-8-19-9-15-31-17-19;3-1(4)2(5)6/h2*4-7,9,15,17H,8,10-14,16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRYCOUQPYBPNDCE-UHFFFAOYSA-N
MW983.17 g/mol
LogP0.23
Rot. Bonds18

About bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate

bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate (PubChem CID 23324782) has the molecular formula C48H62N4O14S2 and a molecular weight of 983.17 g/mol. Its IUPAC name is bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate.

Molecular Properties

Compound Namebis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate
PubChem CID23324782
Molecular FormulaC48H62N4O14S2
Molecular Weight983.17 g/mol
Exact Mass982.37
IUPAC Namebis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate
SMILESCOC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[NH+](CCc2ccsc2)CC1.COC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[NH+](CCc2ccsc2)CC1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C23H30N2O5S.C2H2O4/c2*1-18(26)25(30-16-20-6-4-5-7-21(20)28-2)23(22(27)29-3)10-13-24(14-11-23)12-8-19-9-15-31-17-19;3-1(4)2(5)6/h2*4-7,9,15,17H,8,10-14,16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRYCOUQPYBPNDCE-UHFFFAOYSA-N
XLogP0.23
TPSA219.28 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.17
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate?
The IUPAC name of bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate (CID 23324782) is bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate.
What is the SMILES notation for bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate?
The canonical SMILES for bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate is COC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[NH+](CCc2ccsc2)CC1.COC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[NH+](CCc2ccsc2)CC1.O=C([O-])C(=O)[O-].
What is the InChIKey of bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate?
The InChIKey is RYCOUQPYBPNDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H30N2O5S.C2H2O4/c2*1-18(26)25(30-16-20-6-4-5-7-21(20)28-2)23(22(27)29-3)10-13-24(14-11-23)12-8-19-9-15-31-17-19;3-1(4)2(5)6/h2*4-7,9,15,17H,8,10-14,16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate?
bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate has a molecular weight of 983.17 g/mol, XLogP of 0.23, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate is sourced from PubChem (CID 23324782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).