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

C104H110F6N12O25S5 — CID 157302117

IUPAC3-[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
SMILESC#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(=O)NCCNC(=O)CCCN(C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)[O-])c3ccccc23)S(=O)(=O)c2ccc(C)cc2)c1.C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(=O)NCCNC(=O)CCCc2ccc(S(=O)(=O)N(CCCS(=O)(=O)O)C(=O)c3c4ccccc4[n+](CCCS(=O)(=O)[O-])c4ccccc34)cc2)c1
InChIInChI=1S/C53H57F3N6O14S3.C51H53F3N6O11S2/c1-2-3-19-46(63)42(36-57)51(66)60-38-24-27-43(53(54,55)56)47(35-38)76-32-10-4-5-20-48(64)58-28-29-59-49(65)21-11-14-37-22-25-39(26-23-37)79(74,75)62(31-13-34-78(71,72)73)52(67)50-40-15-6-8-17-44(40)61(30-12-33-77(68,69)70)45-18-9-7-16-41(45)50;1-3-4-18-44(61)40(34-55)49(64)58-36-23-26-41(51(52,53)54)45(33-36)71-31-11-5-6-19-46(62)56-27-28-57-47(63)20-12-30-60(73(69,70)37-24-21-35(2)22-25-37)50(65)48-38-14-7-9-16-42(38)59(29-13-32-72(66,67)68)43-17-10-8-15-39(43)48/h1,6-9,15-18,22-27,35H,3-5,10-14,19-21,28-34H2,(H5-,58,59,60,63,64,65,66,68,69,70,71,72,73);1,7-10,14-17,21-26,33H,4-6,11-13,18-20,27-32H2,2H3,(H4-,56,57,58,61,62,63,64,66,67,68)
InChIKeyBCAIIMYDJOBYCQ-UHFFFAOYSA-N
MW2202.41 g/mol
LogP12.94
Rot. Bonds54

About 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

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 (PubChem CID 157302117) has the molecular formula C104H110F6N12O25S5 and a molecular weight of 2202.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID157302117
Molecular FormulaC104H110F6N12O25S5
Molecular Weight2202.41 g/mol
Exact Mass2200.62
IUPAC Name3-[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
SMILESC#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(=O)NCCNC(=O)CCCN(C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)[O-])c3ccccc23)S(=O)(=O)c2ccc(C)cc2)c1.C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(=O)NCCNC(=O)CCCc2ccc(S(=O)(=O)N(CCCS(=O)(=O)O)C(=O)c3c4ccccc4[n+](CCCS(=O)(=O)[O-])c4ccccc34)cc2)c1
InChIInChI=1S/C53H57F3N6O14S3.C51H53F3N6O11S2/c1-2-3-19-46(63)42(36-57)51(66)60-38-24-27-43(53(54,55)56)47(35-38)76-32-10-4-5-20-48(64)58-28-29-59-49(65)21-11-14-37-22-25-39(26-23-37)79(74,75)62(31-13-34-78(71,72)73)52(67)50-40-15-6-8-17-44(40)61(30-12-33-77(68,69)70)45-18-9-7-16-41(45)50;1-3-4-18-44(61)40(34-55)49(64)58-36-23-26-41(51(52,53)54)45(33-36)71-31-11-5-6-19-46(62)56-27-28-57-47(63)20-12-30-60(73(69,70)37-24-21-35(2)22-25-37)50(65)48-38-14-7-9-16-42(38)59(29-13-32-72(66,67)68)43-17-10-8-15-39(43)48/h1,6-9,15-18,22-27,35H,3-5,10-14,19-21,28-34H2,(H5-,58,59,60,63,64,65,66,68,69,70,71,72,73);1,7-10,14-17,21-26,33H,4-6,11-13,18-20,27-32H2,2H3,(H4-,56,57,58,61,62,63,64,66,67,68)
InChIKeyBCAIIMYDJOBYCQ-UHFFFAOYSA-N
XLogP12.94
TPSA566.53 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds54
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002202.41
LogP ≤ 512.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 122589460
(Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide
CID 143506265
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
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
(Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide
CID 58932109
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
4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
CID 122589476
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
(Z)-2-cyano-3-hydroxy-N-(4-methylphenyl)hept-2-en-6-ynamide
CID 89331992
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
4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167597512
6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid
CID 58918775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(=O)NCCNC(=O)CCCN(C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)[O-])c3ccccc23)S(=O)(=O)c2ccc(C)cc2)c1.C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(=O)NCCNC(=O)CCCc2ccc(S(=O)(=O)N(CCCS(=O)(=O)O)C(=O)c3c4ccccc4[n+](CCCS(=O)(=O)[O-])c4ccccc34)cc2)c1.
What is the InChIKey of 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?
The InChIKey is BCAIIMYDJOBYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57F3N6O14S3.C51H53F3N6O11S2/c1-2-3-19-46(63)42(36-57)51(66)60-38-24-27-43(53(54,55)56)47(35-38)76-32-10-4-5-20-48(64)58-28-29-59-49(65)21-11-14-37-22-25-39(26-23-37)79(74,75)62(31-13-34-78(71,72)73)52(67)50-40-15-6-8-17-44(40)61(30-12-33-77(68,69)70)45-18-9-7-16-41(45)50;1-3-4-18-44(61)40(34-55)49(64)58-36-23-26-41(51(52,53)54)45(33-36)71-31-11-5-6-19-46(62)56-27-28-57-47(63)20-12-30-60(73(69,70)37-24-21-35(2)22-25-37)50(65)48-38-14-7-9-16-42(38)59(29-13-32-72(66,67)68)43-17-10-8-15-39(43)48/h1,6-9,15-18,22-27,35H,3-5,10-14,19-21,28-34H2,(H5-,58,59,60,63,64,65,66,68,69,70,71,72,73);1,7-10,14-17,21-26,33H,4-6,11-13,18-20,27-32H2,2H3,(H4-,56,57,58,61,62,63,64,66,67,68).
What are the key properties of 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?
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 has a molecular weight of 2202.41 g/mol, XLogP of 12.94, 54 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157302117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).