lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate

C39H34F2LiN18NaO18S4 — CID 136630412

IUPAClithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate
SMILESCCn1c(O)c(C(N)=O)c(C)c(N=Nc2cc3c(cc2S(=O)(=O)O)N(S(=O)(=O)O)c2nc(F)nc(n2)NC32CCc3cc(/N=N/c4c(C)c(C(N)=O)c(O)n(CC)c4=O)c(S(=O)(=O)[O-])cc3N(S(=O)(=O)[O-])c3nc(F)nc(n3)N2)c1=O.[Li+].[Na+]
InChIInChI=1S/C39H36F2N18O18S4.Li.Na/c1-5-56-29(62)23(27(42)60)13(3)25(31(56)64)54-52-17-9-15-7-8-39(50-35-44-33(40)46-37(48-35)58(80(72,73)74)19(15)11-21(17)78(66,67)68)16-10-18(53-55-26-14(4)24(28(43)61)30(63)57(6-2)32(26)65)22(79(69,70)71)12-20(16)59(81(75,76)77)38-47-34(41)45-36(49-38)51-39;;/h9-12,62-63H,5-8H2,1-4H3,(H2,42,60)(H2,43,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,44,46,48,50)(H,45,47,49,51);;/q;2*+1/p-2/b54-52+,55-53?;;
InChIKeyYCUVIPOWURPELY-YWECLPMJSA-L
MW1239.00 g/mol
LogP-4.91
Rot. Bonds12

About lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate

lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate (PubChem CID 136630412) has the molecular formula C39H34F2LiN18NaO18S4 and a molecular weight of 1239.00 g/mol. Its IUPAC name is lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate.

Molecular Properties

Compound Namelithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate
PubChem CID136630412
Molecular FormulaC39H34F2LiN18NaO18S4
Molecular Weight1239.00 g/mol
Exact Mass1238.12
IUPAC Namelithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate
SMILESCCn1c(O)c(C(N)=O)c(C)c(N=Nc2cc3c(cc2S(=O)(=O)O)N(S(=O)(=O)O)c2nc(F)nc(n2)NC32CCc3cc(/N=N/c4c(C)c(C(N)=O)c(O)n(CC)c4=O)c(S(=O)(=O)[O-])cc3N(S(=O)(=O)[O-])c3nc(F)nc(n3)N2)c1=O.[Li+].[Na+]
InChIInChI=1S/C39H36F2N18O18S4.Li.Na/c1-5-56-29(62)23(27(42)60)13(3)25(31(56)64)54-52-17-9-15-7-8-39(50-35-44-33(40)46-37(48-35)58(80(72,73)74)19(15)11-21(17)78(66,67)68)16-10-18(53-55-26-14(4)24(28(43)61)30(63)57(6-2)32(26)65)22(79(69,70)71)12-20(16)59(81(75,76)77)38-47-34(41)45-36(49-38)51-39;;/h9-12,62-63H,5-8H2,1-4H3,(H2,42,60)(H2,43,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,44,46,48,50)(H,45,47,49,51);;/q;2*+1/p-2/b54-52+,55-53?;;
InChIKeyYCUVIPOWURPELY-YWECLPMJSA-L
XLogP-4.91
TPSA551.10 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.00
LogP ≤ 5-4.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate?
The IUPAC name of lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate (CID 136630412) is lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate.
What is the SMILES notation for lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate?
The canonical SMILES for lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate is CCn1c(O)c(C(N)=O)c(C)c(N=Nc2cc3c(cc2S(=O)(=O)O)N(S(=O)(=O)O)c2nc(F)nc(n2)NC32CCc3cc(/N=N/c4c(C)c(C(N)=O)c(O)n(CC)c4=O)c(S(=O)(=O)[O-])cc3N(S(=O)(=O)[O-])c3nc(F)nc(n3)N2)c1=O.[Li+].[Na+].
What is the InChIKey of lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate?
The InChIKey is YCUVIPOWURPELY-YWECLPMJSA-L. The full InChI is InChI=1S/C39H36F2N18O18S4.Li.Na/c1-5-56-29(62)23(27(42)60)13(3)25(31(56)64)54-52-17-9-15-7-8-39(50-35-44-33(40)46-37(48-35)58(80(72,73)74)19(15)11-21(17)78(66,67)68)16-10-18(53-55-26-14(4)24(28(43)61)30(63)57(6-2)32(26)65)22(79(69,70)71)12-20(16)59(81(75,76)77)38-47-34(41)45-36(49-38)51-39;;/h9-12,62-63H,5-8H2,1-4H3,(H2,42,60)(H2,43,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,44,46,48,50)(H,45,47,49,51);;/q;2*+1/p-2/b54-52+,55-53?;;.
What are the key properties of lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate?
lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate has a molecular weight of 1239.00 g/mol, XLogP of -4.91, 12 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate is sourced from PubChem (CID 136630412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).