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

C99H90F10N6O25S6+2 — CID 157240185

IUPAC3-[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
SMILESCC(=O)CCCN(C(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12)S(=O)(=O)c1ccc(C)cc1.CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N(CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C34H27F5N2O8S2.C29H30N2O7S2.C28H28N2O8S2.C8H3F5O2/c1-20-13-15-21(16-14-20)51(47,48)41(18-6-12-26(42)49-33-31(38)29(36)28(35)30(37)32(33)39)34(43)27-22-8-2-4-10-24(22)40(17-7-19-50(44,45)46)25-11-5-3-9-23(25)27;1-21-14-16-23(17-15-21)40(37,38)31(19-7-9-22(2)32)29(33)28-24-10-3-5-12-26(24)30(18-8-20-39(34,35)36)27-13-6-4-11-25(27)28;1-20-13-15-21(16-14-20)40(37,38)30(18-6-12-26(31)32)28(33)27-22-8-2-4-10-24(22)29(17-7-19-39(34,35)36)25-11-5-3-9-23(25)27;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h2-5,8-11,13-16H,6-7,12,17-19H2,1H3;3-6,10-17H,7-9,18-20H2,1-2H3;2-5,8-11,13-16H,6-7,12,17-19H2,1H3,(H-,31,32,34,35,36);1H3/p+2
InChIKeyAVCRHGHFIVTISU-UHFFFAOYSA-P
MW2146.21 g/mol
LogP15.37
Rot. Bonds35

About 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

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 (PubChem CID 157240185) has the molecular formula C99H90F10N6O25S6+2 and a molecular weight of 2146.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID157240185
Molecular FormulaC99H90F10N6O25S6+2
Molecular Weight2146.21 g/mol
Exact Mass2144.41
IUPAC Name3-[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
SMILESCC(=O)CCCN(C(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12)S(=O)(=O)c1ccc(C)cc1.CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N(CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C34H27F5N2O8S2.C29H30N2O7S2.C28H28N2O8S2.C8H3F5O2/c1-20-13-15-21(16-14-20)51(47,48)41(18-6-12-26(42)49-33-31(38)29(36)28(35)30(37)32(33)39)34(43)27-22-8-2-4-10-24(22)40(17-7-19-50(44,45)46)25-11-5-3-9-23(25)27;1-21-14-16-23(17-15-21)40(37,38)31(19-7-9-22(2)32)29(33)28-24-10-3-5-12-26(24)30(18-8-20-39(34,35)36)27-13-6-4-11-25(27)28;1-20-13-15-21(16-14-20)40(37,38)30(18-6-12-26(31)32)28(33)27-22-8-2-4-10-24(22)29(17-7-19-39(34,35)36)25-11-5-3-9-23(25)27;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h2-5,8-11,13-16H,6-7,12,17-19H2,1H3;3-6,10-17H,7-9,18-20H2,1-2H3;2-5,8-11,13-16H,6-7,12,17-19H2,1H3,(H-,31,32,34,35,36);1H3/p+2
InChIKeyAVCRHGHFIVTISU-UHFFFAOYSA-P
XLogP15.37
TPSA447.90 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002146.21
LogP ≤ 515.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 122589460
4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
CID 122589476
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
4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 122589480
4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167597512
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
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-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 170458091
N-butyl-N-(4-methylphenyl)sulfonylacridine-9-carboxamide
CID 22908451
3-[9-[[4-[2-[6-[5-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]-2-(trifluoromethyl)phenoxy]hexanoylamino]ethylamino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[[4-[4-[2-[6-[5-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]-2-(trifluoromethyl)phenoxy]hexanoylamino]ethylamino]-4-oxobutyl]phenyl]sulfonyl-(3-sulfopropyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 157302117
2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid
CID 22013521

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CCCN(C(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12)S(=O)(=O)c1ccc(C)cc1.CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N(CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is AVCRHGHFIVTISU-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H27F5N2O8S2.C29H30N2O7S2.C28H28N2O8S2.C8H3F5O2/c1-20-13-15-21(16-14-20)51(47,48)41(18-6-12-26(42)49-33-31(38)29(36)28(35)30(37)32(33)39)34(43)27-22-8-2-4-10-24(22)40(17-7-19-50(44,45)46)25-11-5-3-9-23(25)27;1-21-14-16-23(17-15-21)40(37,38)31(19-7-9-22(2)32)29(33)28-24-10-3-5-12-26(24)30(18-8-20-39(34,35)36)27-13-6-4-11-25(27)28;1-20-13-15-21(16-14-20)40(37,38)30(18-6-12-26(31)32)28(33)27-22-8-2-4-10-24(22)29(17-7-19-39(34,35)36)25-11-5-3-9-23(25)27;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h2-5,8-11,13-16H,6-7,12,17-19H2,1H3;3-6,10-17H,7-9,18-20H2,1-2H3;2-5,8-11,13-16H,6-7,12,17-19H2,1H3,(H-,31,32,34,35,36);1H3/p+2.
What are the key properties of 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?
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 has a molecular weight of 2146.21 g/mol, XLogP of 15.37, 35 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157240185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).