2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid

C36H46N4O13S2 — CID 90685560

IUPAC2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid
SMILESCOc1cc(-c2ccc(N(C)CCOC(CN(C)c3ccc(-c4cc(OC)c(OC)c(OC)c4)nc3)(CS(=O)(=O)O)CS(=O)(=O)O)cn2)cc(OC)c1OC
InChIInChI=1S/C36H46N4O13S2/c1-39(26-9-11-28(37-19-26)24-15-30(47-3)34(51-7)31(16-24)48-4)13-14-53-36(22-54(41,42)43,23-55(44,45)46)21-40(2)27-10-12-29(38-20-27)25-17-32(49-5)35(52-8)33(18-25)50-6/h9-12,15-20H,13-14,21-23H2,1-8H3,(H,41,42,43)(H,44,45,46)
InChIKeyOVRAAXUKQZTCHL-UHFFFAOYSA-N
MW806.91 g/mol
LogP3.97
Rot. Bonds20

About 2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid

2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid (PubChem CID 90685560) has the molecular formula C36H46N4O13S2 and a molecular weight of 806.91 g/mol. Its IUPAC name is 2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid.

Molecular Properties

Compound Name2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid
PubChem CID90685560
Molecular FormulaC36H46N4O13S2
Molecular Weight806.91 g/mol
Exact Mass806.25
IUPAC Name2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid
SMILESCOc1cc(-c2ccc(N(C)CCOC(CN(C)c3ccc(-c4cc(OC)c(OC)c(OC)c4)nc3)(CS(=O)(=O)O)CS(=O)(=O)O)cn2)cc(OC)c1OC
InChIInChI=1S/C36H46N4O13S2/c1-39(26-9-11-28(37-19-26)24-15-30(47-3)34(51-7)31(16-24)48-4)13-14-53-36(22-54(41,42)43,23-55(44,45)46)21-40(2)27-10-12-29(38-20-27)25-17-32(49-5)35(52-8)33(18-25)50-6/h9-12,15-20H,13-14,21-23H2,1-8H3,(H,41,42,43)(H,44,45,46)
InChIKeyOVRAAXUKQZTCHL-UHFFFAOYSA-N
XLogP3.97
TPSA205.61 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid with MolForge

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Related Compounds

N,N',2,2-tetramethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine
CID 22485487
[4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate
CID 22933206
N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid
CID 10234366
N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine
CID 22485489
[4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate
CID 22485497
N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine
CID 10234367
N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine
CID 22485595
6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid
CID 22485527
[6-(4-acetyl-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-acetyl-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium
CID 90746024
N,N'-bis[6-(2,6-dimethoxyphenyl)-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine
CID 22485577
5-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pyridine
CID 90670581
2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine
CID 69353809

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid?
The IUPAC name of 2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid (CID 90685560) is 2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid.
What is the SMILES notation for 2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid?
The canonical SMILES for 2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid is COc1cc(-c2ccc(N(C)CCOC(CN(C)c3ccc(-c4cc(OC)c(OC)c(OC)c4)nc3)(CS(=O)(=O)O)CS(=O)(=O)O)cn2)cc(OC)c1OC.
What is the InChIKey of 2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid?
The InChIKey is OVRAAXUKQZTCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O13S2/c1-39(26-9-11-28(37-19-26)24-15-30(47-3)34(51-7)31(16-24)48-4)13-14-53-36(22-54(41,42)43,23-55(44,45)46)21-40(2)27-10-12-29(38-20-27)25-17-32(49-5)35(52-8)33(18-25)50-6/h9-12,15-20H,13-14,21-23H2,1-8H3,(H,41,42,43)(H,44,45,46).
What are the key properties of 2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid?
2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid has a molecular weight of 806.91 g/mol, XLogP of 3.97, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid is sourced from PubChem (CID 90685560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).