bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate

C46H68N4O14+2 — CID 57251439

IUPACbis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate
SMILESCOC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[N+](CCC(C)C)(OC(=O)C(=O)O[N+]2(CCC(C)C)CCC(C(=O)OC)(N(OCc3ccccc3OC)C(C)=O)CC2)CC1
InChIInChI=1S/C46H68N4O14/c1-33(2)19-25-49(27-21-45(22-28-49,43(55)59-9)47(35(5)51)61-31-37-15-11-13-17-39(37)57-7)63-41(53)42(54)64-50(26-20-34(3)4)29-23-46(24-30-50,44(56)60-10)48(36(6)52)62-32-38-16-12-14-18-40(38)58-8/h11-18,33-34H,19-32H2,1-10H3/q+2
InChIKeyFSJFIIDAELUJPJ-UHFFFAOYSA-N
MW901.06 g/mol
LogP5.02
Rot. Bonds20

About bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate

bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate (PubChem CID 57251439) has the molecular formula C46H68N4O14+2 and a molecular weight of 901.06 g/mol. Its IUPAC name is bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate.

Molecular Properties

Compound Namebis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate
PubChem CID57251439
Molecular FormulaC46H68N4O14+2
Molecular Weight901.06 g/mol
Exact Mass900.47
IUPAC Namebis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate
SMILESCOC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[N+](CCC(C)C)(OC(=O)C(=O)O[N+]2(CCC(C)C)CCC(C(=O)OC)(N(OCc3ccccc3OC)C(C)=O)CC2)CC1
InChIInChI=1S/C46H68N4O14/c1-33(2)19-25-49(27-21-45(22-28-49,43(55)59-9)47(35(5)51)61-31-37-15-11-13-17-39(37)57-7)63-41(53)42(54)64-50(26-20-34(3)4)29-23-46(24-30-50,44(56)60-10)48(36(6)52)62-32-38-16-12-14-18-40(38)58-8/h11-18,33-34H,19-32H2,1-10H3/q+2
InChIKeyFSJFIIDAELUJPJ-UHFFFAOYSA-N
XLogP5.02
TPSA182.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.06
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate with MolForge

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Related Compounds

bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate
CID 57005754
bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid
CID 173411924
methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate
CID 23324834
bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate
CID 23324782
methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate;oxalic acid
CID 88677091
methyl 1-[(2-methoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 116929879
1-methoxy-2-(3-methylbutoxymethyl)benzene
CID 91710990
(2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 22418608
N'-[2-(2-methoxyphenyl)acetyl]-3-methylbutanehydrazide
CID 46653047
methyl 1-[[(2-methoxyphenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247629
N-[2-(2-methoxyphenyl)ethyl]-4-methylpentanamide
CID 78779677
(2-methoxyphenyl)methyl 1-phenylcyclopropane-1-carboxylate
CID 78765613

Frequently Asked Questions

What is the IUPAC name of bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate?
The IUPAC name of bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate (CID 57251439) is bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate.
What is the SMILES notation for bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate?
The canonical SMILES for bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate is COC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[N+](CCC(C)C)(OC(=O)C(=O)O[N+]2(CCC(C)C)CCC(C(=O)OC)(N(OCc3ccccc3OC)C(C)=O)CC2)CC1.
What is the InChIKey of bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate?
The InChIKey is FSJFIIDAELUJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N4O14/c1-33(2)19-25-49(27-21-45(22-28-49,43(55)59-9)47(35(5)51)61-31-37-15-11-13-17-39(37)57-7)63-41(53)42(54)64-50(26-20-34(3)4)29-23-46(24-30-50,44(56)60-10)48(36(6)52)62-32-38-16-12-14-18-40(38)58-8/h11-18,33-34H,19-32H2,1-10H3/q+2.
What are the key properties of bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate?
bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate has a molecular weight of 901.06 g/mol, XLogP of 5.02, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate is sourced from PubChem (CID 57251439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).