3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid

C34H36N3O10S2+ — CID 91362045

IUPAC3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)N(CCCCCC(=O)On2c(O)ccc2O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C34H35N3O10S2/c1-24-15-17-25(18-16-24)49(45,46)36(22-8-2-3-14-32(40)47-37-30(38)19-20-31(37)39)34(41)33-26-10-4-6-12-28(26)35(21-9-23-48(42,43)44)29-13-7-5-11-27(29)33/h4-7,10-13,15-20H,2-3,8-9,14,21-23H2,1H3,(H2,41,42,43,44)/p+1
InChIKeyXDUSHPLQJCBPDE-UHFFFAOYSA-O
MW710.81 g/mol
LogP4.13
Rot. Bonds14

About 3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid

3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid (PubChem CID 91362045) has the molecular formula C34H36N3O10S2+ and a molecular weight of 710.81 g/mol. Its IUPAC name is 3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid
PubChem CID91362045
Molecular FormulaC34H36N3O10S2+
Molecular Weight710.81 g/mol
Exact Mass710.18
IUPAC Name3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)N(CCCCCC(=O)On2c(O)ccc2O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C34H35N3O10S2/c1-24-15-17-25(18-16-24)49(45,46)36(22-8-2-3-14-32(40)47-37-30(38)19-20-31(37)39)34(41)33-26-10-4-6-12-28(26)35(21-9-23-48(42,43)44)29-13-7-5-11-27(29)33/h4-7,10-13,15-20H,2-3,8-9,14,21-23H2,1H3,(H2,41,42,43,44)/p+1
InChIKeyXDUSHPLQJCBPDE-UHFFFAOYSA-O
XLogP4.13
TPSA184.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.81
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid
CID 90723995
3-[9-[(4-methylphenyl)sulfonyl-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid;3-[9-[(4-methylphenyl)sulfonyl-(4-oxopentyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) acetate
CID 157240185
4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
CID 122589476
3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 122589460
3-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[(4-methylphenyl)sulfonyl-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[(4-methylphenyl)sulfonyl-(4-oxopentyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;(2,3,4,5,6-pentafluorophenyl) acetate
CID 157240184
16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 123338833
4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167703419
N-butyl-N-(4-methylphenyl)sulfonylacridine-9-carboxamide
CID 22908451
4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167597512
4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 122589480
N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide
CID 145224994
10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide
CID 157402706

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid (CID 91362045) is 3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid is Cc1ccc(S(=O)(=O)N(CCCCCC(=O)On2c(O)ccc2O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1.
What is the InChIKey of 3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid?
The InChIKey is XDUSHPLQJCBPDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35N3O10S2/c1-24-15-17-25(18-16-24)49(45,46)36(22-8-2-3-14-32(40)47-37-30(38)19-20-31(37)39)34(41)33-26-10-4-6-12-28(26)35(21-9-23-48(42,43)44)29-13-7-5-11-27(29)33/h4-7,10-13,15-20H,2-3,8-9,14,21-23H2,1H3,(H2,41,42,43,44)/p+1.
What are the key properties of 3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid?
3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid has a molecular weight of 710.81 g/mol, XLogP of 4.13, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91362045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).