hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate

C43H30F2N18Na6O20S6 — CID 102495519

IUPAChexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate
SMILESN/C([O-])=N/c1ccc(/N=N/c2cc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)O)c(Nc2nc(F)nc(NCCCNc3nc(F)nc(Nc4cc(/N=C(/N)[O-])ccc4/N=N/c4cc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5cc4S(=O)(=O)O)n3)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C43H36F2N18O20S6.6Na/c44-36-54-40(58-42(56-36)52-28-12-20(50-38(46)64)2-4-26(28)60-62-30-16-24-18(10-34(30)88(78,79)80)8-22(84(66,67)68)14-32(24)86(72,73)74)48-6-1-7-49-41-55-37(45)57-43(59-41)53-29-13-21(51-39(47)65)3-5-27(29)61-63-31-17-25-19(11-35(31)89(81,82)83)9-23(85(69,70)71)15-33(25)87(75,76)77;;;;;;/h2-5,8-17H,1,6-7H2,(H3,46,50,64)(H3,47,51,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,48,52,54,56,58)(H2,49,53,55,57,59);;;;;;/q;6*+1/p-6/b62-60+,63-61+;;;;;;
InChIKeyAOXYJPYVWFSENE-HWUHKRRWSA-H
MW1487.16 g/mol
LogP-16.38
Rot. Bonds22

About hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate

hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate (PubChem CID 102495519) has the molecular formula C43H30F2N18Na6O20S6 and a molecular weight of 1487.16 g/mol. Its IUPAC name is hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate.

Molecular Properties

Compound Namehexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate
PubChem CID102495519
Molecular FormulaC43H30F2N18Na6O20S6
Molecular Weight1487.16 g/mol
Exact Mass1485.96
IUPAC Namehexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate
SMILESN/C([O-])=N/c1ccc(/N=N/c2cc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)O)c(Nc2nc(F)nc(NCCCNc3nc(F)nc(Nc4cc(/N=C(/N)[O-])ccc4/N=N/c4cc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5cc4S(=O)(=O)O)n3)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C43H36F2N18O20S6.6Na/c44-36-54-40(58-42(56-36)52-28-12-20(50-38(46)64)2-4-26(28)60-62-30-16-24-18(10-34(30)88(78,79)80)8-22(84(66,67)68)14-32(24)86(72,73)74)48-6-1-7-49-41-55-37(45)57-43(59-41)53-29-13-21(51-39(47)65)3-5-27(29)61-63-31-17-25-19(11-35(31)89(81,82)83)9-23(85(69,70)71)15-33(25)87(75,76)77;;;;;;/h2-5,8-17H,1,6-7H2,(H3,46,50,64)(H3,47,51,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,48,52,54,56,58)(H2,49,53,55,57,59);;;;;;/q;6*+1/p-6/b62-60+,63-61+;;;;;;
InChIKeyAOXYJPYVWFSENE-HWUHKRRWSA-H
XLogP-16.38
TPSA635.32 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds22
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.16
LogP ≤ 5-16.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate with MolForge

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Related Compounds

tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 165363683
CID 170839014
CID 170839014
hexasodium;2-[[8-[[4-[3-[4-[3-[[4-[[7-[(2-carboxylatophenyl)diazenyl]-8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]propoxy]butoxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate
CID 101151132
7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 137447041
2-[[4-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89348644
dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362990
2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid
CID 90936367
tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate
CID 165360003
disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate
CID 170841263
tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 101371149
pentasodium;5-amino-3-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatophenyl]diazenyl]-6-[(2,5-disulfonatophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 135755626
6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 121389252

Frequently Asked Questions

What is the IUPAC name of hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate?
The IUPAC name of hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate (CID 102495519) is hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate.
What is the SMILES notation for hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate?
The canonical SMILES for hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate is N/C([O-])=N/c1ccc(/N=N/c2cc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)O)c(Nc2nc(F)nc(NCCCNc3nc(F)nc(Nc4cc(/N=C(/N)[O-])ccc4/N=N/c4cc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5cc4S(=O)(=O)O)n3)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate?
The InChIKey is AOXYJPYVWFSENE-HWUHKRRWSA-H. The full InChI is InChI=1S/C43H36F2N18O20S6.6Na/c44-36-54-40(58-42(56-36)52-28-12-20(50-38(46)64)2-4-26(28)60-62-30-16-24-18(10-34(30)88(78,79)80)8-22(84(66,67)68)14-32(24)86(72,73)74)48-6-1-7-49-41-55-37(45)57-43(59-41)53-29-13-21(51-39(47)65)3-5-27(29)61-63-31-17-25-19(11-35(31)89(81,82)83)9-23(85(69,70)71)15-33(25)87(75,76)77;;;;;;/h2-5,8-17H,1,6-7H2,(H3,46,50,64)(H3,47,51,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,48,52,54,56,58)(H2,49,53,55,57,59);;;;;;/q;6*+1/p-6/b62-60+,63-61+;;;;;;.
What are the key properties of hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate?
hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate has a molecular weight of 1487.16 g/mol, XLogP of -16.38, 22 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;7-[[4-[[amino(oxido)methylidene]amino]-2-[[4-[3-[[4-[5-[[amino(oxido)methylidene]amino]-2-[(3-sulfo-6,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-sulfonaphthalene-1,3-disulfonate is sourced from PubChem (CID 102495519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).