[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium

C32H37F2N4O10S2+ — CID 90684824

IUPAC[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-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(F)c(OC)c4)nc3)cn2)cc(OC)c1F
InChIInChI=1S/C32H36F2N4O10S2/c1-37(22-7-9-25(35-15-22)20-11-27(45-3)31(33)28(12-20)46-4)17-24(18-49(39,40)41)38(2,19-50(42,43)44)23-8-10-26(36-16-23)21-13-29(47-5)32(34)30(14-21)48-6/h7-16,24H,17-19H2,1-6H3,(H-,39,40,41,42,43,44)/p+1
InChIKeyKXKAHCZTUUEKTG-UHFFFAOYSA-O
MW739.80 g/mol
LogP4.30
Rot. Bonds15

About [6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium

[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium (PubChem CID 90684824) has the molecular formula C32H37F2N4O10S2+ and a molecular weight of 739.80 g/mol. Its IUPAC name is [6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium.

Molecular Properties

Compound Name[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium
PubChem CID90684824
Molecular FormulaC32H37F2N4O10S2+
Molecular Weight739.80 g/mol
Exact Mass739.19
IUPAC Name[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-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(F)c(OC)c4)nc3)cn2)cc(OC)c1F
InChIInChI=1S/C32H36F2N4O10S2/c1-37(22-7-9-25(35-15-22)20-11-27(45-3)31(33)28(12-20)46-4)17-24(18-49(39,40)41)38(2,19-50(42,43)44)23-8-10-26(36-16-23)21-13-29(47-5)32(34)30(14-21)48-6/h7-16,24H,17-19H2,1-6H3,(H-,39,40,41,42,43,44)/p+1
InChIKeyKXKAHCZTUUEKTG-UHFFFAOYSA-O
XLogP4.30
TPSA174.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.80
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium?
The IUPAC name of [6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium (CID 90684824) is [6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium.
What is the SMILES notation for [6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium?
The canonical SMILES for [6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-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(F)c(OC)c4)nc3)cn2)cc(OC)c1F.
What is the InChIKey of [6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium?
The InChIKey is KXKAHCZTUUEKTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36F2N4O10S2/c1-37(22-7-9-25(35-15-22)20-11-27(45-3)31(33)28(12-20)46-4)17-24(18-49(39,40)41)38(2,19-50(42,43)44)23-8-10-26(36-16-23)21-13-29(47-5)32(34)30(14-21)48-6/h7-16,24H,17-19H2,1-6H3,(H-,39,40,41,42,43,44)/p+1.
What are the key properties of [6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium?
[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium has a molecular weight of 739.80 g/mol, XLogP of 4.30, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(4-fluoro-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]-3-sulfopropan-2-yl]-methyl-(sulfomethyl)azanium is sourced from PubChem (CID 90684824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).