hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate

C39H26ClN9Na6O23S7 — CID 136722864

IUPAChexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate
SMILESCOc1cc(/N=N/c2cc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])c(C)cc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(/N=c3/[nH]c(Cl)n/c(=N\c4cccc(S(=O)(=O)CCOS(=O)(=O)O)c4)[nH]3)c2c1[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H32ClN9O23S7.6Na/c1-18-8-27(30(71-2)17-26(18)46-48-28-16-25-19(11-32(28)77(62,63)64)9-24(75(56,57)58)15-31(25)76(59,60)61)47-49-35-33(78(65,66)67)12-20-10-23(74(53,54)55)14-29(34(20)36(35)50)42-39-44-37(40)43-38(45-39)41-21-4-3-5-22(13-21)73(51,52)7-6-72-79(68,69)70;;;;;;/h3-5,8-17,50H,6-7H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,42,43,44,45);;;;;;/q;6*+1/p-6/b48-46+,49-47+;;;;;;
InChIKeyLXWQWBIGIYBVLJ-VZHPOTIPSA-H
MW1386.54 g/mol
LogP-15.48
Rot. Bonds17

About hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate

hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate (PubChem CID 136722864) has the molecular formula C39H26ClN9Na6O23S7 and a molecular weight of 1386.54 g/mol. Its IUPAC name is hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate.

Molecular Properties

Compound Namehexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate
PubChem CID136722864
Molecular FormulaC39H26ClN9Na6O23S7
Molecular Weight1386.54 g/mol
Exact Mass1384.83
IUPAC Namehexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate
SMILESCOc1cc(/N=N/c2cc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])c(C)cc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(/N=c3/[nH]c(Cl)n/c(=N\c4cccc(S(=O)(=O)CCOS(=O)(=O)O)c4)[nH]3)c2c1[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H32ClN9O23S7.6Na/c1-18-8-27(30(71-2)17-26(18)46-48-28-16-25-19(11-32(28)77(62,63)64)9-24(75(56,57)58)15-31(25)76(59,60)61)47-49-35-33(78(65,66)67)12-20-10-23(74(53,54)55)14-29(34(20)36(35)50)42-39-44-37(40)43-38(45-39)41-21-4-3-5-22(13-21)73(51,52)7-6-72-79(68,69)70;;;;;;/h3-5,8-17,50H,6-7H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,42,43,44,45);;;;;;/q;6*+1/p-6/b48-46+,49-47+;;;;;;
InChIKeyLXWQWBIGIYBVLJ-VZHPOTIPSA-H
XLogP-15.48
TPSA534.66 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.54
LogP ≤ 5-15.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

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 hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate with MolForge

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Related Compounds

decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 136864452
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445
copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate
CID 170846346
3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
CID 136705067
trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
CID 102240231
disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 170845884
trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
CID 102269757
CID 170842443
CID 170842443
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777
5-[[6-chloro-4-[5-[[6-chloro-4-(3-sulfophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136778456
tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 136859082
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

Frequently Asked Questions

What is the IUPAC name of hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate?
The IUPAC name of hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate (CID 136722864) is hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate.
What is the SMILES notation for hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate?
The canonical SMILES for hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate is COc1cc(/N=N/c2cc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])c(C)cc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(/N=c3/[nH]c(Cl)n/c(=N\c4cccc(S(=O)(=O)CCOS(=O)(=O)O)c4)[nH]3)c2c1[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate?
The InChIKey is LXWQWBIGIYBVLJ-VZHPOTIPSA-H. The full InChI is InChI=1S/C39H32ClN9O23S7.6Na/c1-18-8-27(30(71-2)17-26(18)46-48-28-16-25-19(11-32(28)77(62,63)64)9-24(75(56,57)58)15-31(25)76(59,60)61)47-49-35-33(78(65,66)67)12-20-10-23(74(53,54)55)14-29(34(20)36(35)50)42-39-44-37(40)43-38(45-39)41-21-4-3-5-22(13-21)73(51,52)7-6-72-79(68,69)70;;;;;;/h3-5,8-17,50H,6-7H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,42,43,44,45);;;;;;/q;6*+1/p-6/b48-46+,49-47+;;;;;;.
What are the key properties of hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate?
hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate has a molecular weight of 1386.54 g/mol, XLogP of -15.48, 17 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate is sourced from PubChem (CID 136722864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).