hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate

C60H46N16Na6O22S6 — CID 171391216

IUPAChexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1cc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6cc(S(=O)(=O)[O-])cc7cc(S(=O)(=O)[O-])c(/N=N/c8ccccc8)c(O)c67)nc(N6CCOCC6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N3CCOCC3)n2)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C60H52N16O22S6.6Na/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38;;;;;;/h1-16,25-32,77-78H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;/q;6*+1/p-6/b12-11?,73-71+,74-72+;;;;;;
InChIKeyWBPUCWSCPXNMOA-YRFRIVEKSA-H
MW1673.46 g/mol
LogP-11.13
Rot. Bonds22

About hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate

hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate (PubChem CID 171391216) has the molecular formula C60H46N16Na6O22S6 and a molecular weight of 1673.46 g/mol. Its IUPAC name is hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namehexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
PubChem CID171391216
Molecular FormulaC60H46N16Na6O22S6
Molecular Weight1673.46 g/mol
Exact Mass1672.07
IUPAC Namehexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1cc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6cc(S(=O)(=O)[O-])cc7cc(S(=O)(=O)[O-])c(/N=N/c8ccccc8)c(O)c67)nc(N6CCOCC6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N3CCOCC3)n2)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C60H52N16O22S6.6Na/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38;;;;;;/h1-16,25-32,77-78H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;/q;6*+1/p-6/b12-11?,73-71+,74-72+;;;;;;
InChIKeyWBPUCWSCPXNMOA-YRFRIVEKSA-H
XLogP-11.13
TPSA583.50 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.46
LogP ≤ 5-11.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate with MolForge

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Related Compounds

hexasodium;2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
CID 164511501
hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate
CID 158662118
tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 72737827
tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 6451865
CID 87917809
CID 87917809
sodium;2-[[4-[4-[(E)-2-[4-[[4-(2,5-disulfoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid;hydride
CID 173393010
disodium;5-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 14993880
2-N-[4-[(E)-2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-methylsulfonylphenyl]ethenyl]-3-methylsulfonylphenyl]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 66587939
5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 58661562
tetrapotassium;5-[[4-morpholin-4-yl-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 159125099
CID 173063284
CID 173063284
2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 58868070

Frequently Asked Questions

What is the IUPAC name of hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The IUPAC name of hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate (CID 171391216) is hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate.
What is the SMILES notation for hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The canonical SMILES for hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate is O=S(=O)([O-])c1cc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6cc(S(=O)(=O)[O-])cc7cc(S(=O)(=O)[O-])c(/N=N/c8ccccc8)c(O)c67)nc(N6CCOCC6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N3CCOCC3)n2)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The InChIKey is WBPUCWSCPXNMOA-YRFRIVEKSA-H. The full InChI is InChI=1S/C60H52N16O22S6.6Na/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38;;;;;;/h1-16,25-32,77-78H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;/q;6*+1/p-6/b12-11?,73-71+,74-72+;;;;;;.
What are the key properties of hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate?
hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate has a molecular weight of 1673.46 g/mol, XLogP of -11.13, 22 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate is sourced from PubChem (CID 171391216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).