CID 159261220

C182H198N44Na12O55S11 — CID 159261220

IUPAC—
SMILESC.C.C.C.CO[O-].Cc1cc(Nc2nc(NCCO)nc(Nc3ccc(/N=N/c4cc(SOO[O-])c5cccc(S(=O)(=O)[O-])c5c4)c(C)c3)n2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccc(SOO[O-])c2c1.N.N.N.N.N.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.NOC(=O)c1cc(/N=N/c2ccc(Nc3nc(NCCO)nc(Nc4ccc(/N=N/c5cc(C(=O)ON)cc(C(=O)ON)c5)cc4)n3)cc2)cc(C(=O)ON)c1.O.O.O.O.O.O=[S-](=O)O.O=[S-](=O)O.O=[S-](=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]OOS.[O-]OOS.[O-]OOS.[O-]OOS.c1ccc(/N=N/c2ccc(/N=N/c3ccc4ccccc4c3)cc2)cc1.c1ccc(/N=N/c2ccc3ccccc3c2)cc1.c1ccc(/N=N/c2ccc3ccccc3c2)cc1.c1ccc(/N=N/c2ccc3ccccc3c2)cc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C39H34N10O13S4.C33H30N14O9.C22H16N4.3C16H12N2.5C6H6.5CHNO.CH4O2.4CH4.5H3N.12Na.3HO3S.4H2O3S.5H2O/c1-21-15-23(9-11-31(21)48-46-25-18-30-27(34(19-25)64-62-60-52)5-4-8-35(30)65(53,54)55)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-17-29-28(36(20-26)66(56,57)58)6-3-7-33(29)63-61-59-51;34-53-27(49)17-11-18(28(50)54-35)14-25(13-17)46-44-23-5-1-21(2-6-23)39-32-41-31(38-9-10-48)42-33(43-32)40-22-3-7-24(8-4-22)45-47-26-15-19(29(51)55-36)12-20(16-26)30(52)56-37;1-2-8-19(9-3-1)23-24-20-12-14-21(15-13-20)25-26-22-11-10-17-6-4-5-7-18(17)16-22;3*1-2-8-15(9-3-1)17-18-16-11-10-13-6-4-5-7-14(13)12-16;5*1-2-4-6-5-3-1;5*2-1-3;1-3-2;;;;;;;;;;;;;;;;;;;;;;3*1-4(2)3;4*1-2-3-4;;;;;/h3-12,15-20,50-52H,13-14H2,1-2H3,(H,53,54,55)(H,56,57,58)(H3,40,41,42,43,44,45);1-8,11-16,48H,9-10,34-37H2,(H3,38,39,40,41,42,43);1-16H;3*1-12H;5*1-6H;5*2H;2H,1H3;4*1H4;5*1H3;;;;;;;;;;;;;3*(H,1,2,3);4*1,4H;5*1H2/q;;;;;;;;;;;;;;;;;;;;;;;;;;12*+1;3*-1;;;;;;;;;/p-9/b48-46+,49-47+;46-44+,47-45+;24-23+,26-25+;3*18-17+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyIHIYXFFPDBDHFI-PASKVCHNSA-E
MW4510.46 g/mol
LogP-0.41
Rot. Bonds48

About CID 159261220

CID 159261220 (PubChem CID 159261220) has the molecular formula C182H198N44Na12O55S11 and a molecular weight of 4510.46 g/mol.

Molecular Properties

Compound NameCID 159261220
PubChem CID159261220
Molecular FormulaC182H198N44Na12O55S11
Molecular Weight4510.46 g/mol
Exact Mass4506.97
IUPAC Name—
SMILESC.C.C.C.CO[O-].Cc1cc(Nc2nc(NCCO)nc(Nc3ccc(/N=N/c4cc(SOO[O-])c5cccc(S(=O)(=O)[O-])c5c4)c(C)c3)n2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccc(SOO[O-])c2c1.N.N.N.N.N.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.NOC(=O)c1cc(/N=N/c2ccc(Nc3nc(NCCO)nc(Nc4ccc(/N=N/c5cc(C(=O)ON)cc(C(=O)ON)c5)cc4)n3)cc2)cc(C(=O)ON)c1.O.O.O.O.O.O=[S-](=O)O.O=[S-](=O)O.O=[S-](=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]OOS.[O-]OOS.[O-]OOS.[O-]OOS.c1ccc(/N=N/c2ccc(/N=N/c3ccc4ccccc4c3)cc2)cc1.c1ccc(/N=N/c2ccc3ccccc3c2)cc1.c1ccc(/N=N/c2ccc3ccccc3c2)cc1.c1ccc(/N=N/c2ccc3ccccc3c2)cc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C39H34N10O13S4.C33H30N14O9.C22H16N4.3C16H12N2.5C6H6.5CHNO.CH4O2.4CH4.5H3N.12Na.3HO3S.4H2O3S.5H2O/c1-21-15-23(9-11-31(21)48-46-25-18-30-27(34(19-25)64-62-60-52)5-4-8-35(30)65(53,54)55)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-17-29-28(36(20-26)66(56,57)58)6-3-7-33(29)63-61-59-51;34-53-27(49)17-11-18(28(50)54-35)14-25(13-17)46-44-23-5-1-21(2-6-23)39-32-41-31(38-9-10-48)42-33(43-32)40-22-3-7-24(8-4-22)45-47-26-15-19(29(51)55-36)12-20(16-26)30(52)56-37;1-2-8-19(9-3-1)23-24-20-12-14-21(15-13-20)25-26-22-11-10-17-6-4-5-7-18(17)16-22;3*1-2-8-15(9-3-1)17-18-16-11-10-13-6-4-5-7-14(13)12-16;5*1-2-4-6-5-3-1;5*2-1-3;1-3-2;;;;;;;;;;;;;;;;;;;;;;3*1-4(2)3;4*1-2-3-4;;;;;/h3-12,15-20,50-52H,13-14H2,1-2H3,(H,53,54,55)(H,56,57,58)(H3,40,41,42,43,44,45);1-8,11-16,48H,9-10,34-37H2,(H3,38,39,40,41,42,43);1-16H;3*1-12H;5*1-6H;5*2H;2H,1H3;4*1H4;5*1H3;;;;;;;;;;;;;3*(H,1,2,3);4*1,4H;5*1H2/q;;;;;;;;;;;;;;;;;;;;;;;;;;12*+1;3*-1;;;;;;;;;/p-9/b48-46+,49-47+;46-44+,47-45+;24-23+,26-25+;3*18-17+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyIHIYXFFPDBDHFI-PASKVCHNSA-E
XLogP-0.41
TPSA1717.76 Ų
H-Bond Donors29
H-Bond Acceptors100
Rotatable Bonds48
Heavy Atoms304
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004510.46
LogP ≤ 5-0.41
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 10100

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Related Compounds

pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate
CID 21028852
2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol
CID 59733823
trilithium;4-[[4-amino-6-[[5-hydroxy-6-[[2-methoxy-4-[[4-[[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-(2,3-dihydroxypropylamino)-6-[[5-hydroxy-6-[[2-methoxy-4-[[2-methoxy-5-methyl-4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonate;3-[[4-hydroxy-6-[[5-hydroxy-6-[[2-methoxy-4-[[2-methoxy-5-methyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 161144892
pentasodium;3-[[2-acetamido-4-[[4-[3-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-4-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide
CID 165362658
3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677980
trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate
CID 20679365
disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
CID 21343292
disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
CID 58912187
3-[[4-[[4-chloro-6-[4-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 90368920
nonalithium;3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate;3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate
CID 160870282
copper;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate
CID 165363082
3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 23520347

Frequently Asked Questions

What is the IUPAC name of CID 159261220?
The IUPAC name of CID 159261220 (CID 159261220) is not available.
What is the SMILES notation for CID 159261220?
The canonical SMILES for CID 159261220 is C.C.C.C.CO[O-].Cc1cc(Nc2nc(NCCO)nc(Nc3ccc(/N=N/c4cc(SOO[O-])c5cccc(S(=O)(=O)[O-])c5c4)c(C)c3)n2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccc(SOO[O-])c2c1.N.N.N.N.N.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.NOC(=O)c1cc(/N=N/c2ccc(Nc3nc(NCCO)nc(Nc4ccc(/N=N/c5cc(C(=O)ON)cc(C(=O)ON)c5)cc4)n3)cc2)cc(C(=O)ON)c1.O.O.O.O.O.O=[S-](=O)O.O=[S-](=O)O.O=[S-](=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]OOS.[O-]OOS.[O-]OOS.[O-]OOS.c1ccc(/N=N/c2ccc(/N=N/c3ccc4ccccc4c3)cc2)cc1.c1ccc(/N=N/c2ccc3ccccc3c2)cc1.c1ccc(/N=N/c2ccc3ccccc3c2)cc1.c1ccc(/N=N/c2ccc3ccccc3c2)cc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of CID 159261220?
The InChIKey is IHIYXFFPDBDHFI-PASKVCHNSA-E. The full InChI is InChI=1S/C39H34N10O13S4.C33H30N14O9.C22H16N4.3C16H12N2.5C6H6.5CHNO.CH4O2.4CH4.5H3N.12Na.3HO3S.4H2O3S.5H2O/c1-21-15-23(9-11-31(21)48-46-25-18-30-27(34(19-25)64-62-60-52)5-4-8-35(30)65(53,54)55)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-17-29-28(36(20-26)66(56,57)58)6-3-7-33(29)63-61-59-51;34-53-27(49)17-11-18(28(50)54-35)14-25(13-17)46-44-23-5-1-21(2-6-23)39-32-41-31(38-9-10-48)42-33(43-32)40-22-3-7-24(8-4-22)45-47-26-15-19(29(51)55-36)12-20(16-26)30(52)56-37;1-2-8-19(9-3-1)23-24-20-12-14-21(15-13-20)25-26-22-11-10-17-6-4-5-7-18(17)16-22;3*1-2-8-15(9-3-1)17-18-16-11-10-13-6-4-5-7-14(13)12-16;5*1-2-4-6-5-3-1;5*2-1-3;1-3-2;;;;;;;;;;;;;;;;;;;;;;3*1-4(2)3;4*1-2-3-4;;;;;/h3-12,15-20,50-52H,13-14H2,1-2H3,(H,53,54,55)(H,56,57,58)(H3,40,41,42,43,44,45);1-8,11-16,48H,9-10,34-37H2,(H3,38,39,40,41,42,43);1-16H;3*1-12H;5*1-6H;5*2H;2H,1H3;4*1H4;5*1H3;;;;;;;;;;;;;3*(H,1,2,3);4*1,4H;5*1H2/q;;;;;;;;;;;;;;;;;;;;;;;;;;12*+1;3*-1;;;;;;;;;/p-9/b48-46+,49-47+;46-44+,47-45+;24-23+,26-25+;3*18-17+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 159261220?
CID 159261220 has a molecular weight of 4510.46 g/mol, XLogP of -0.41, 48 rotatable bonds, 29 hydrogen bond donors, and 100 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159261220 is sourced from PubChem (CID 159261220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).