hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate

C45H26N10Na6O19S6 — CID 59456619

IUPAChexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate
SMILESO=C(Nc1ccc2cc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1)Nc1ccc2cc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C45H32N10O19S6.6Na/c56-45(46-31-3-1-25-19-39(41(77(63,64)65)21-27(25)17-31)54-52-37-15-9-33(23-43(37)79(69,70)71)50-48-29-5-11-35(12-6-29)75(57,58)59)47-32-4-2-26-20-40(42(78(66,67)68)22-28(26)18-32)55-53-38-16-10-34(24-44(38)80(72,73)74)51-49-30-7-13-36(14-8-30)76(60,61)62;;;;;;/h1-24H,(H2,46,47,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;;;/q;6*+1/p-6/b50-48+,51-49+,54-52+,55-53+;;;;;;
InChIKeyAMIWYJFJXUKISH-IJPLDVMMSA-H
MW1341.10 g/mol
LogP-9.25
Rot. Bonds16

About hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate

hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate (PubChem CID 59456619) has the molecular formula C45H26N10Na6O19S6 and a molecular weight of 1341.10 g/mol. Its IUPAC name is hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate.

Molecular Properties

Compound Namehexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate
PubChem CID59456619
Molecular FormulaC45H26N10Na6O19S6
Molecular Weight1341.10 g/mol
Exact Mass1339.91
IUPAC Namehexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate
SMILESO=C(Nc1ccc2cc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1)Nc1ccc2cc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C45H32N10O19S6.6Na/c56-45(46-31-3-1-25-19-39(41(77(63,64)65)21-27(25)17-31)54-52-37-15-9-33(23-43(37)79(69,70)71)50-48-29-5-11-35(12-6-29)75(57,58)59)47-32-4-2-26-20-40(42(78(66,67)68)22-28(26)18-32)55-53-38-16-10-34(24-44(38)80(72,73)74)51-49-30-7-13-36(14-8-30)76(60,61)62;;;;;;/h1-24H,(H2,46,47,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;;;/q;6*+1/p-6/b50-48+,51-49+,54-52+,55-53+;;;;;;
InChIKeyAMIWYJFJXUKISH-IJPLDVMMSA-H
XLogP-9.25
TPSA483.21 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001341.10
LogP ≤ 5-9.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

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;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate with MolForge

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Related Compounds

disodium;3-phenyldiazenylnaphthalene-2,7-disulfonate
CID 162224475
sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate
CID 23668789
tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 135853963
trisodium;4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(3-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 136661768
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;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 102374743
tetrasodium;3-[[4-[[4-[(4-amino-3-sulfonatophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-7-benzamido-4-hydroxynaphthalene-2-sulfonate
CID 171391234
disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 172549265
6-[[6-[[6-[(3-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-2-sulfonate
CID 139031803
CID 87937963
CID 87937963
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158

Frequently Asked Questions

What is the IUPAC name of hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate?
The IUPAC name of hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate (CID 59456619) is hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate.
What is the SMILES notation for hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate?
The canonical SMILES for hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate is O=C(Nc1ccc2cc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1)Nc1ccc2cc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate?
The InChIKey is AMIWYJFJXUKISH-IJPLDVMMSA-H. The full InChI is InChI=1S/C45H32N10O19S6.6Na/c56-45(46-31-3-1-25-19-39(41(77(63,64)65)21-27(25)17-31)54-52-37-15-9-33(23-43(37)79(69,70)71)50-48-29-5-11-35(12-6-29)75(57,58)59)47-32-4-2-26-20-40(42(78(66,67)68)22-28(26)18-32)55-53-38-16-10-34(24-44(38)80(72,73)74)51-49-30-7-13-36(14-8-30)76(60,61)62;;;;;;/h1-24H,(H2,46,47,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;;;/q;6*+1/p-6/b50-48+,51-49+,54-52+,55-53+;;;;;;.
What are the key properties of hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate?
hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate has a molecular weight of 1341.10 g/mol, XLogP of -9.25, 16 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate is sourced from PubChem (CID 59456619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).