5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide

C43H64Br2N2O12 — CID 10260314

IUPAC5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide
SMILESCOc1ccc(C(=O)COC2CCC[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCCC(OCC(=O)c4ccc(OC)c(OC)c4)C3)C2)cc1OC.[Br-].[Br-]
InChIInChI=1S/C43H64N2O12.2BrH/c1-44(20-10-12-34(28-44)56-30-36(46)32-14-16-38(50-3)40(26-32)52-5)22-18-42(48)54-24-8-7-9-25-55-43(49)19-23-45(2)21-11-13-35(29-45)57-31-37(47)33-15-17-39(51-4)41(27-33)53-6;;/h14-17,26-27,34-35H,7-13,18-25,28-31H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyGRLZRVBZMUGDHY-UHFFFAOYSA-L
MW960.79 g/mol
LogP-0.92
Rot. Bonds24

About 5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide

5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide (PubChem CID 10260314) has the molecular formula C43H64Br2N2O12 and a molecular weight of 960.79 g/mol. Its IUPAC name is 5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide.

Molecular Properties

Compound Name5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide
PubChem CID10260314
Molecular FormulaC43H64Br2N2O12
Molecular Weight960.79 g/mol
Exact Mass958.28
IUPAC Name5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide
SMILESCOc1ccc(C(=O)COC2CCC[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCCC(OCC(=O)c4ccc(OC)c(OC)c4)C3)C2)cc1OC.[Br-].[Br-]
InChIInChI=1S/C43H64N2O12.2BrH/c1-44(20-10-12-34(28-44)56-30-36(46)32-14-16-38(50-3)40(26-32)52-5)22-18-42(48)54-24-8-7-9-25-55-43(49)19-23-45(2)21-11-13-35(29-45)57-31-37(47)33-15-17-39(51-4)41(27-33)53-6;;/h14-17,26-27,34-35H,7-13,18-25,28-31H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyGRLZRVBZMUGDHY-UHFFFAOYSA-L
XLogP-0.92
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.79
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide?
The IUPAC name of 5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide (CID 10260314) is 5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide.
What is the SMILES notation for 5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide?
The canonical SMILES for 5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide is COc1ccc(C(=O)COC2CCC[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCCC(OCC(=O)c4ccc(OC)c(OC)c4)C3)C2)cc1OC.[Br-].[Br-].
What is the InChIKey of 5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide?
The InChIKey is GRLZRVBZMUGDHY-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H64N2O12.2BrH/c1-44(20-10-12-34(28-44)56-30-36(46)32-14-16-38(50-3)40(26-32)52-5)22-18-42(48)54-24-8-7-9-25-55-43(49)19-23-45(2)21-11-13-35(29-45)57-31-37(47)33-15-17-39(51-4)41(27-33)53-6;;/h14-17,26-27,34-35H,7-13,18-25,28-31H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide?
5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide has a molecular weight of 960.79 g/mol, XLogP of -0.92, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide is sourced from PubChem (CID 10260314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).