[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

C36H43N4O12S2+ — CID 90746024

IUPAC[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
SMILESCOc1cc(-c2ccc(N(C)CC(CS(=O)(=O)O)[N+](C)(CS(=O)(=O)O)c3ccc(-c4cc(OC)c(C(C)=O)c(OC)c4)nc3)cn2)cc(OC)c1C(C)=O
InChIInChI=1S/C36H42N4O12S2/c1-22(41)35-31(49-5)13-24(14-32(35)50-6)29-11-9-26(17-37-29)39(3)19-28(20-53(43,44)45)40(4,21-54(46,47)48)27-10-12-30(38-18-27)25-15-33(51-7)36(23(2)42)34(16-25)52-8/h9-18,28H,19-21H2,1-8H3,(H-,43,44,45,46,47,48)/p+1
InChIKeyWADOTNRBEYRKPP-UHFFFAOYSA-O
MW787.89 g/mol
LogP4.43
Rot. Bonds17

About [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

[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 (PubChem CID 90746024) has the molecular formula C36H43N4O12S2+ and a molecular weight of 787.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90746024
Molecular FormulaC36H43N4O12S2+
Molecular Weight787.89 g/mol
Exact Mass787.23
IUPAC Name[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
SMILESCOc1cc(-c2ccc(N(C)CC(CS(=O)(=O)O)[N+](C)(CS(=O)(=O)O)c3ccc(-c4cc(OC)c(C(C)=O)c(OC)c4)nc3)cn2)cc(OC)c1C(C)=O
InChIInChI=1S/C36H42N4O12S2/c1-22(41)35-31(49-5)13-24(14-32(35)50-6)29-11-9-26(17-37-29)39(3)19-28(20-53(43,44)45)40(4,21-54(46,47)48)27-10-12-30(38-18-27)25-15-33(51-7)36(23(2)42)34(16-25)52-8/h9-18,28H,19-21H2,1-8H3,(H-,43,44,45,46,47,48)/p+1
InChIKeyWADOTNRBEYRKPP-UHFFFAOYSA-O
XLogP4.43
TPSA208.82 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.89
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(-c2ccc(N(C)CC(CS(=O)(=O)O)[N+](C)(CS(=O)(=O)O)c3ccc(-c4cc(OC)c(C(C)=O)c(OC)c4)nc3)cn2)cc(OC)c1C(C)=O.
What is the InChIKey of [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?
The InChIKey is WADOTNRBEYRKPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H42N4O12S2/c1-22(41)35-31(49-5)13-24(14-32(35)50-6)29-11-9-26(17-37-29)39(3)19-28(20-53(43,44)45)40(4,21-54(46,47)48)27-10-12-30(38-18-27)25-15-33(51-7)36(23(2)42)34(16-25)52-8/h9-18,28H,19-21H2,1-8H3,(H-,43,44,45,46,47,48)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 787.89 g/mol, XLogP of 4.43, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90746024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).