chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide

C41H50Br3Cl6N3O6 — CID 139190066

IUPACchloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide
SMILESCCOC(=O)c1ccc[n+](Cc2c(CC)c(C[n+]3cccc(C(=O)OCC)c3)c(CC)c(C[n+]3cccc(C(=O)OCC)c3)c2CC)c1.ClC(Cl)Cl.ClC(Cl)Cl.[Br-].[Br-].[Br-]
InChIInChI=1S/C39H48N3O6.2CHCl3.3BrH/c1-7-31-34(25-40-19-13-16-28(22-40)37(43)46-10-4)32(8-2)36(27-42-21-15-18-30(24-42)39(45)48-12-6)33(9-3)35(31)26-41-20-14-17-29(23-41)38(44)47-11-5;2*2-1(3)4;;;/h13-24H,7-12,25-27H2,1-6H3;2*1H;3*1H/q+3;;;;;/p-3
InChIKeyYVWZCJAMAKELBY-UHFFFAOYSA-K
MW1133.30 g/mol
LogP-0.10
Rot. Bonds15

About chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide

chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide (PubChem CID 139190066) has the molecular formula C41H50Br3Cl6N3O6 and a molecular weight of 1133.30 g/mol. Its IUPAC name is chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide.

Molecular Properties

Compound Namechloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide
PubChem CID139190066
Molecular FormulaC41H50Br3Cl6N3O6
Molecular Weight1133.30 g/mol
Exact Mass1126.94
IUPAC Namechloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide
SMILESCCOC(=O)c1ccc[n+](Cc2c(CC)c(C[n+]3cccc(C(=O)OCC)c3)c(CC)c(C[n+]3cccc(C(=O)OCC)c3)c2CC)c1.ClC(Cl)Cl.ClC(Cl)Cl.[Br-].[Br-].[Br-]
InChIInChI=1S/C39H48N3O6.2CHCl3.3BrH/c1-7-31-34(25-40-19-13-16-28(22-40)37(43)46-10-4)32(8-2)36(27-42-21-15-18-30(24-42)39(45)48-12-6)33(9-3)35(31)26-41-20-14-17-29(23-41)38(44)47-11-5;2*2-1(3)4;;;/h13-24H,7-12,25-27H2,1-6H3;2*1H;3*1H/q+3;;;;;/p-3
InChIKeyYVWZCJAMAKELBY-UHFFFAOYSA-K
XLogP-0.10
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001133.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide?
The IUPAC name of chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide (CID 139190066) is chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide.
What is the SMILES notation for chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide?
The canonical SMILES for chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide is CCOC(=O)c1ccc[n+](Cc2c(CC)c(C[n+]3cccc(C(=O)OCC)c3)c(CC)c(C[n+]3cccc(C(=O)OCC)c3)c2CC)c1.ClC(Cl)Cl.ClC(Cl)Cl.[Br-].[Br-].[Br-].
What is the InChIKey of chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide?
The InChIKey is YVWZCJAMAKELBY-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H48N3O6.2CHCl3.3BrH/c1-7-31-34(25-40-19-13-16-28(22-40)37(43)46-10-4)32(8-2)36(27-42-21-15-18-30(24-42)39(45)48-12-6)33(9-3)35(31)26-41-20-14-17-29(23-41)38(44)47-11-5;2*2-1(3)4;;;/h13-24H,7-12,25-27H2,1-6H3;2*1H;3*1H/q+3;;;;;/p-3.
What are the key properties of chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide?
chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide has a molecular weight of 1133.30 g/mol, XLogP of -0.10, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate;tribromide is sourced from PubChem (CID 139190066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).