octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid

C56H44Cl2N14Na8O26S8+8 — CID 119057967

IUPACoctasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)cc1Nc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Cl)nc(Nc5cc(C)c(/N=N/c6cc(S(=O)(=O)O)c7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)cc5OC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H44Cl2N14O26S8.8Na/c1-25-11-41(43(97-3)23-39(25)71-69-31-13-35-37(47(17-31)103(85,86)87)19-33(99(73,74)75)21-49(35)105(91,92)93)61-55-65-51(57)63-53(67-55)59-29-9-7-27(45(15-29)101(79,80)81)5-6-28-8-10-30(16-46(28)102(82,83)84)60-54-64-52(58)66-56(68-54)62-42-12-26(2)40(24-44(42)98-4)72-70-32-14-36-38(48(18-32)104(88,89)90)20-34(100(76,77)78)22-50(36)106(94,95)96;;;;;;;;/h5-24H,1-4H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,59,61,63,65,67)(H2,60,62,64,66,68);;;;;;;;/q;8*+1/b6-5+,71-69+,72-70+;;;;;;;;
InChIKeyGGQPRHFWJZRLFK-XOKADDRQSA-N
MW1840.40 g/mol
LogP-13.71
Rot. Bonds24

About octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid

octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid (PubChem CID 119057967) has the molecular formula C56H44Cl2N14Na8O26S8+8 and a molecular weight of 1840.40 g/mol. Its IUPAC name is octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Nameoctasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
PubChem CID119057967
Molecular FormulaC56H44Cl2N14Na8O26S8+8
Molecular Weight1840.40 g/mol
Exact Mass1837.88
IUPAC Nameoctasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)cc1Nc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Cl)nc(Nc5cc(C)c(/N=N/c6cc(S(=O)(=O)O)c7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)cc5OC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H44Cl2N14O26S8.8Na/c1-25-11-41(43(97-3)23-39(25)71-69-31-13-35-37(47(17-31)103(85,86)87)19-33(99(73,74)75)21-49(35)105(91,92)93)61-55-65-51(57)63-53(67-55)59-29-9-7-27(45(15-29)101(79,80)81)5-6-28-8-10-30(16-46(28)102(82,83)84)60-54-64-52(58)66-56(68-54)62-42-12-26(2)40(24-44(42)98-4)72-70-32-14-36-38(48(18-32)104(88,89)90)20-34(100(76,77)78)22-50(36)106(94,95)96;;;;;;;;/h5-24H,1-4H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,59,61,63,65,67)(H2,60,62,64,66,68);;;;;;;;/q;8*+1/b6-5+,71-69+,72-70+;;;;;;;;
InChIKeyGGQPRHFWJZRLFK-XOKADDRQSA-N
XLogP-13.71
TPSA628.32 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001840.40
LogP ≤ 5-13.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

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 octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid with MolForge

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Related Compounds

3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 23520347
7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 102240210
3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 11970429
disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron
CID 173062773
3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20764537
7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 89179363
sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173455880
CID 173062797
CID 173062797
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441579
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid
CID 90368986

Frequently Asked Questions

What is the IUPAC name of octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid (CID 119057967) is octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid is COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)cc1Nc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Cl)nc(Nc5cc(C)c(/N=N/c6cc(S(=O)(=O)O)c7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)cc5OC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?
The InChIKey is GGQPRHFWJZRLFK-XOKADDRQSA-N. The full InChI is InChI=1S/C56H44Cl2N14O26S8.8Na/c1-25-11-41(43(97-3)23-39(25)71-69-31-13-35-37(47(17-31)103(85,86)87)19-33(99(73,74)75)21-49(35)105(91,92)93)61-55-65-51(57)63-53(67-55)59-29-9-7-27(45(15-29)101(79,80)81)5-6-28-8-10-30(16-46(28)102(82,83)84)60-54-64-52(58)66-56(68-54)62-42-12-26(2)40(24-44(42)98-4)72-70-32-14-36-38(48(18-32)104(88,89)90)20-34(100(76,77)78)22-50(36)106(94,95)96;;;;;;;;/h5-24H,1-4H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,59,61,63,65,67)(H2,60,62,64,66,68);;;;;;;;/q;8*+1/b6-5+,71-69+,72-70+;;;;;;;;.
What are the key properties of octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?
octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 1840.40 g/mol, XLogP of -13.71, 24 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 119057967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).