4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane

C111H112N14O27S3 — CID 157170279

IUPAC4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane
SMILESC.CC.CCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Cc3ccc4c(c3)CC(=O)N4)cc2)cc(C(=O)NCCCN(CC)CC)c1.CCN1C(=O)c2ccc(C(=O)O)cc2C1=O.NC1c2ccccc2C(=O)C2=C(c3ccc(S(=O)(=O)O)cc3)NC(=O)C21.O=C1CC(c2ccc(O)c(S(=O)(=O)O)c2)=C2C(=O)NC(c3ccc(O)c(S(=O)(=O)O)c3)=C12.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21
InChIInChI=1S/C42H54N8O6.C19H13NO10S2.C18H14N2O5S.C18H12N2O2.C11H9NO4.C2H6.CH4/c1-6-49(7-2)20-10-18-43-40(54)32-24-33(41(55)44-19-11-21-50(8-3)9-4)26-35(25-32)45-42(56)30-13-15-34(16-14-30)47-48-39(28(5)51)37(52)23-29-12-17-36-31(22-29)27-38(53)46-36;21-11-3-1-8(5-14(11)31(25,26)27)10-7-13(23)17-16(10)19(24)20-18(17)9-2-4-12(22)15(6-9)32(28,29)30;19-15-11-3-1-2-4-12(11)17(21)14-13(15)18(22)20-16(14)9-5-7-10(8-6-9)26(23,24)25;21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11;1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14;1-2;/h12-17,22,24-26,39H,6-11,18-21,23,27H2,1-5H3,(H,43,54)(H,44,55)(H,45,56)(H,46,53);1-6,21-22H,7H2,(H,20,24)(H,25,26,27)(H,28,29,30);1-8,13,15H,19H2,(H,20,22)(H,23,24,25);1-10,19,22H;3-5H,2H2,1H3,(H,15,16);1-2H3;1H4/b48-47+;;;;;;
InChIKeyZQPFCLCOFUJMDH-RWBKBVPMSA-N
MW2170.39 g/mol
LogP13.40
Rot. Bonds32

About 4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane

4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane (PubChem CID 157170279) has the molecular formula C111H112N14O27S3 and a molecular weight of 2170.39 g/mol. Its IUPAC name is 4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane.

Molecular Properties

Compound Name4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane
PubChem CID157170279
Molecular FormulaC111H112N14O27S3
Molecular Weight2170.39 g/mol
Exact Mass2168.70
IUPAC Name4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane
SMILESC.CC.CCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Cc3ccc4c(c3)CC(=O)N4)cc2)cc(C(=O)NCCCN(CC)CC)c1.CCN1C(=O)c2ccc(C(=O)O)cc2C1=O.NC1c2ccccc2C(=O)C2=C(c3ccc(S(=O)(=O)O)cc3)NC(=O)C21.O=C1CC(c2ccc(O)c(S(=O)(=O)O)c2)=C2C(=O)NC(c3ccc(O)c(S(=O)(=O)O)c3)=C12.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21
InChIInChI=1S/C42H54N8O6.C19H13NO10S2.C18H14N2O5S.C18H12N2O2.C11H9NO4.C2H6.CH4/c1-6-49(7-2)20-10-18-43-40(54)32-24-33(41(55)44-19-11-21-50(8-3)9-4)26-35(25-32)45-42(56)30-13-15-34(16-14-30)47-48-39(28(5)51)37(52)23-29-12-17-36-31(22-29)27-38(53)46-36;21-11-3-1-8(5-14(11)31(25,26)27)10-7-13(23)17-16(10)19(24)20-18(17)9-2-4-12(22)15(6-9)32(28,29)30;19-15-11-3-1-2-4-12(11)17(21)14-13(15)18(22)20-16(14)9-5-7-10(8-6-9)26(23,24)25;21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11;1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14;1-2;/h12-17,22,24-26,39H,6-11,18-21,23,27H2,1-5H3,(H,43,54)(H,44,55)(H,45,56)(H,46,53);1-6,21-22H,7H2,(H,20,24)(H,25,26,27)(H,28,29,30);1-8,13,15H,19H2,(H,20,22)(H,23,24,25);1-10,19,22H;3-5H,2H2,1H3,(H,15,16);1-2H3;1H4/b48-47+;;;;;;
InChIKeyZQPFCLCOFUJMDH-RWBKBVPMSA-N
XLogP13.40
TPSA643.80 Ų
H-Bond Donors15
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002170.39
LogP ≤ 513.40
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane?
The IUPAC name of 4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane (CID 157170279) is 4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane.
What is the SMILES notation for 4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane?
The canonical SMILES for 4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane is C.CC.CCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Cc3ccc4c(c3)CC(=O)N4)cc2)cc(C(=O)NCCCN(CC)CC)c1.CCN1C(=O)c2ccc(C(=O)O)cc2C1=O.NC1c2ccccc2C(=O)C2=C(c3ccc(S(=O)(=O)O)cc3)NC(=O)C21.O=C1CC(c2ccc(O)c(S(=O)(=O)O)c2)=C2C(=O)NC(c3ccc(O)c(S(=O)(=O)O)c3)=C12.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.
What is the InChIKey of 4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane?
The InChIKey is ZQPFCLCOFUJMDH-RWBKBVPMSA-N. The full InChI is InChI=1S/C42H54N8O6.C19H13NO10S2.C18H14N2O5S.C18H12N2O2.C11H9NO4.C2H6.CH4/c1-6-49(7-2)20-10-18-43-40(54)32-24-33(41(55)44-19-11-21-50(8-3)9-4)26-35(25-32)45-42(56)30-13-15-34(16-14-30)47-48-39(28(5)51)37(52)23-29-12-17-36-31(22-29)27-38(53)46-36;21-11-3-1-8(5-14(11)31(25,26)27)10-7-13(23)17-16(10)19(24)20-18(17)9-2-4-12(22)15(6-9)32(28,29)30;19-15-11-3-1-2-4-12(11)17(21)14-13(15)18(22)20-16(14)9-5-7-10(8-6-9)26(23,24)25;21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11;1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14;1-2;/h12-17,22,24-26,39H,6-11,18-21,23,27H2,1-5H3,(H,43,54)(H,44,55)(H,45,56)(H,46,53);1-6,21-22H,7H2,(H,20,24)(H,25,26,27)(H,28,29,30);1-8,13,15H,19H2,(H,20,22)(H,23,24,25);1-10,19,22H;3-5H,2H2,1H3,(H,15,16);1-2H3;1H4/b48-47+;;;;;;.
What are the key properties of 4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane?
4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane has a molecular weight of 2170.39 g/mol, XLogP of 13.40, 32 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-amino-1,4-dioxo-9,9a-dihydro-2H-benzo[f]isoindol-3-yl)benzenesulfonic acid;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;ethane;2-ethyl-1,3-dioxoisoindole-5-carboxylic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-3,6-dioxo-2,5-dihydrocyclopenta[c]pyrrol-4-yl]benzenesulfonic acid;methane is sourced from PubChem (CID 157170279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).