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

C50H40Cl2N14Na6O20S4 — CID 101151132

IUPAChexasodium;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
SMILESO=C([O-])c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(Nc3nc(Cl)nc(NCCCOCCCCOCCCNc4nc(Cl)nc(Nc5cc(S(=O)(=O)[O-])cc6cc(S(=O)(=O)O)c(/N=N/c7ccccc7C(=O)[O-])c([O-])c56)n4)n3)c2c1[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C50H46Cl2N14O20S4.6Na/c51-45-57-47(61-49(59-45)55-33-23-27(87(73,74)75)19-25-21-35(89(79,80)81)39(41(67)37(25)33)65-63-31-11-3-1-9-29(31)43(69)70)53-13-7-17-85-15-5-6-16-86-18-8-14-54-48-58-46(52)60-50(62-48)56-34-24-28(88(76,77)78)20-26-22-36(90(82,83)84)40(42(68)38(26)34)66-64-32-12-4-2-10-30(32)44(71)72;;;;;;/h1-4,9-12,19-24,67-68H,5-8,13-18H2,(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,53,55,57,59,61)(H2,54,56,58,60,62);;;;;;/q;6*+1/p-6/b65-63+,66-64+;;;;;;
InChIKeyYVACZIHUOXNZLM-NRBVTQTFSA-H
MW1494.06 g/mol
LogP-13.69
Rot. Bonds29

About 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

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 (PubChem CID 101151132) has the molecular formula C50H40Cl2N14Na6O20S4 and a molecular weight of 1494.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexasodium;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
PubChem CID101151132
Molecular FormulaC50H40Cl2N14Na6O20S4
Molecular Weight1494.06 g/mol
Exact Mass1492.02
IUPAC Namehexasodium;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
SMILESO=C([O-])c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(Nc3nc(Cl)nc(NCCCOCCCCOCCCNc4nc(Cl)nc(Nc5cc(S(=O)(=O)[O-])cc6cc(S(=O)(=O)O)c(/N=N/c7ccccc7C(=O)[O-])c([O-])c56)n4)n3)c2c1[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C50H46Cl2N14O20S4.6Na/c51-45-57-47(61-49(59-45)55-33-23-27(87(73,74)75)19-25-21-35(89(79,80)81)39(41(67)37(25)33)65-63-31-11-3-1-9-29(31)43(69)70)53-13-7-17-85-15-5-6-16-86-18-8-14-54-48-58-46(52)60-50(62-48)56-34-24-28(88(76,77)78)20-26-22-36(90(82,83)84)40(42(68)38(26)34)66-64-32-12-4-2-10-30(32)44(71)72;;;;;;/h1-4,9-12,19-24,67-68H,5-8,13-18H2,(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,53,55,57,59,61)(H2,54,56,58,60,62);;;;;;/q;6*+1/p-6/b65-63+,66-64+;;;;;;
InChIKeyYVACZIHUOXNZLM-NRBVTQTFSA-H
XLogP-13.69
TPSA542.88 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.06
LogP ≤ 5-13.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269320
trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 101145753
tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate
CID 101285665
trisodium;4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102090542
trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755743
tetrasodium;5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-3-[(5-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate;4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-6-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate;cobalt(3+)
CID 170845052
sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate
CID 170841407
trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate
CID 102208358
trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 171391243
copper;hexasodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate;5-[(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate;copper(1+)
CID 170842296
disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102057857
CID 137239117
CID 137239117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([O-])c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(Nc3nc(Cl)nc(NCCCOCCCCOCCCNc4nc(Cl)nc(Nc5cc(S(=O)(=O)[O-])cc6cc(S(=O)(=O)O)c(/N=N/c7ccccc7C(=O)[O-])c([O-])c56)n4)n3)c2c1[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is YVACZIHUOXNZLM-NRBVTQTFSA-H. The full InChI is InChI=1S/C50H46Cl2N14O20S4.6Na/c51-45-57-47(61-49(59-45)55-33-23-27(87(73,74)75)19-25-21-35(89(79,80)81)39(41(67)37(25)33)65-63-31-11-3-1-9-29(31)43(69)70)53-13-7-17-85-15-5-6-16-86-18-8-14-54-48-58-46(52)60-50(62-48)56-34-24-28(88(76,77)78)20-26-22-36(90(82,83)84)40(42(68)38(26)34)66-64-32-12-4-2-10-30(32)44(71)72;;;;;;/h1-4,9-12,19-24,67-68H,5-8,13-18H2,(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,53,55,57,59,61)(H2,54,56,58,60,62);;;;;;/q;6*+1/p-6/b65-63+,66-64+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1494.06 g/mol, XLogP of -13.69, 29 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101151132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).