pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)

C94H60Cl4Li5N19Na2O30S12 — CID 158953927

IUPACpentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)
SMILESCc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)[O-])c2)nc(Nc2c[c-]c(Cl)cc2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)[O-])c3c[c-]cc(S(=O)(=O)[O-])c3c2)c(-c2cccc(NCc3ccccc3)c2)c1C#N.Cc1cc(Nc2c[c-]c(Cl)cc2)nc(Nc2ccc(Cl)c(S(=O)(=O)[O-])c2)c1C#N.N#Cc1c(N)sc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c1-c1cccc(NCc2ccccc2)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Li+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+]
InChIInChI=1S/C47H30Cl2N10O9S4.C28H21N5O6S3.C19H13Cl2N4O3S.5Li.2Na.4O3S/c1-26-36(23-50)44(54-32-17-18-38(49)41(21-32)72(66,67)68)55-45(53-30-15-13-29(48)14-16-30)43(26)57-58-46-37(24-51)42(28-9-5-10-31(19-28)52-25-27-7-3-2-4-8-27)47(69-46)59-56-33-20-35-34(40(22-33)71(63,64)65)11-6-12-39(35)70(60,61)62;29-15-23-26(18-8-4-9-19(12-18)31-16-17-6-2-1-3-7-17)28(40-27(23)30)33-32-20-13-22-21(25(14-20)42(37,38)39)10-5-11-24(22)41(34,35)36;1-11-8-18(23-13-4-2-12(20)3-5-13)25-19(15(11)10-22)24-14-6-7-16(21)17(9-14)29(26,27)28;;;;;;;;4*1-4(2)3/h2-5,7-13,15-22,52H,25H2,1H3,(H2,53,54,55)(H,60,61,62)(H,63,64,65)(H,66,67,68);1-14,31H,16,30H2,(H,34,35,36)(H,37,38,39);2,4-9H,1H3,(H2,23,24,25)(H,26,27,28);;;;;;;;;;;/q-2;;-1;7*+1;;;;/p-4/b58-57+,59-56+;33-32+;;;;;;;;;;;;
InChIKeyLSQSUQKHADBYQG-AIZHAPEOSA-J
MW2542.92 g/mol
LogP-2.12
Rot. Bonds28

About pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)

pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide) (PubChem CID 158953927) has the molecular formula C94H60Cl4Li5N19Na2O30S12 and a molecular weight of 2542.92 g/mol. Its IUPAC name is pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide).

Molecular Properties

Compound Namepentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)
PubChem CID158953927
Molecular FormulaC94H60Cl4Li5N19Na2O30S12
Molecular Weight2542.92 g/mol
Exact Mass2538.98
IUPAC Namepentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)
SMILESCc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)[O-])c2)nc(Nc2c[c-]c(Cl)cc2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)[O-])c3c[c-]cc(S(=O)(=O)[O-])c3c2)c(-c2cccc(NCc3ccccc3)c2)c1C#N.Cc1cc(Nc2c[c-]c(Cl)cc2)nc(Nc2ccc(Cl)c(S(=O)(=O)[O-])c2)c1C#N.N#Cc1c(N)sc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c1-c1cccc(NCc2ccccc2)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Li+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+]
InChIInChI=1S/C47H30Cl2N10O9S4.C28H21N5O6S3.C19H13Cl2N4O3S.5Li.2Na.4O3S/c1-26-36(23-50)44(54-32-17-18-38(49)41(21-32)72(66,67)68)55-45(53-30-15-13-29(48)14-16-30)43(26)57-58-46-37(24-51)42(28-9-5-10-31(19-28)52-25-27-7-3-2-4-8-27)47(69-46)59-56-33-20-35-34(40(22-33)71(63,64)65)11-6-12-39(35)70(60,61)62;29-15-23-26(18-8-4-9-19(12-18)31-16-17-6-2-1-3-7-17)28(40-27(23)30)33-32-20-13-22-21(25(14-20)42(37,38)39)10-5-11-24(22)41(34,35)36;1-11-8-18(23-13-4-2-12(20)3-5-13)25-19(15(11)10-22)24-14-6-7-16(21)17(9-14)29(26,27)28;;;;;;;;4*1-4(2)3/h2-5,7-13,15-22,52H,25H2,1H3,(H2,53,54,55)(H,60,61,62)(H,63,64,65)(H,66,67,68);1-14,31H,16,30H2,(H,34,35,36)(H,37,38,39);2,4-9H,1H3,(H2,23,24,25)(H,26,27,28);;;;;;;;;;;/q-2;;-1;7*+1;;;;/p-4/b58-57+,59-56+;33-32+;;;;;;;;;;;;
InChIKeyLSQSUQKHADBYQG-AIZHAPEOSA-J
XLogP-2.12
TPSA835.68 Ų
H-Bond Donors9
H-Bond Acceptors49
Rotatable Bonds28
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002542.92
LogP ≤ 5-2.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)?
The IUPAC name of pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide) (CID 158953927) is pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide).
What is the SMILES notation for pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)?
The canonical SMILES for pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide) is Cc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)[O-])c2)nc(Nc2c[c-]c(Cl)cc2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)[O-])c3c[c-]cc(S(=O)(=O)[O-])c3c2)c(-c2cccc(NCc3ccccc3)c2)c1C#N.Cc1cc(Nc2c[c-]c(Cl)cc2)nc(Nc2ccc(Cl)c(S(=O)(=O)[O-])c2)c1C#N.N#Cc1c(N)sc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c1-c1cccc(NCc2ccccc2)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Li+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].
What is the InChIKey of pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)?
The InChIKey is LSQSUQKHADBYQG-AIZHAPEOSA-J. The full InChI is InChI=1S/C47H30Cl2N10O9S4.C28H21N5O6S3.C19H13Cl2N4O3S.5Li.2Na.4O3S/c1-26-36(23-50)44(54-32-17-18-38(49)41(21-32)72(66,67)68)55-45(53-30-15-13-29(48)14-16-30)43(26)57-58-46-37(24-51)42(28-9-5-10-31(19-28)52-25-27-7-3-2-4-8-27)47(69-46)59-56-33-20-35-34(40(22-33)71(63,64)65)11-6-12-39(35)70(60,61)62;29-15-23-26(18-8-4-9-19(12-18)31-16-17-6-2-1-3-7-17)28(40-27(23)30)33-32-20-13-22-21(25(14-20)42(37,38)39)10-5-11-24(22)41(34,35)36;1-11-8-18(23-13-4-2-12(20)3-5-13)25-19(15(11)10-22)24-14-6-7-16(21)17(9-14)29(26,27)28;;;;;;;;4*1-4(2)3/h2-5,7-13,15-22,52H,25H2,1H3,(H2,53,54,55)(H,60,61,62)(H,63,64,65)(H,66,67,68);1-14,31H,16,30H2,(H,34,35,36)(H,37,38,39);2,4-9H,1H3,(H2,23,24,25)(H,26,27,28);;;;;;;;;;;/q-2;;-1;7*+1;;;;/p-4/b58-57+,59-56+;33-32+;;;;;;;;;;;;.
What are the key properties of pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)?
pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide) has a molecular weight of 2542.92 g/mol, XLogP of -2.12, 28 rotatable bonds, 9 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide) is sourced from PubChem (CID 158953927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).