tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate

C40H26N16Na4O14S2 — CID 165363108

IUPACtetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate
SMILESCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4c(/N=N/c5nnc(C(=O)[O-])[nH]5)c(N)ccc4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2c(/N=N/c3nnc(C(=O)[O-])[nH]3)c(N)ccc2c1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H30N16O14S2.4Na/c1-69-25-11-15(3-9-23(25)45-49-31-27(71(63,64)65)13-19-17(33(31)57)5-7-21(41)29(19)47-53-39-43-35(37(59)60)51-55-39)16-4-10-24(26(12-16)70-2)46-50-32-28(72(66,67)68)14-20-18(34(32)58)6-8-22(42)30(20)48-54-40-44-36(38(61)62)52-56-40;;;;/h3-14,57-58H,41-42H2,1-2H3,(H,59,60)(H,61,62)(H,43,51,55)(H,44,52,56)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b49-45+,50-46+,53-47+,54-48+;;;;
InChIKeyMBCXTDMHWTXLAK-RIPYDNPPSA-J
MW1110.84 g/mol
LogP-7.30
Rot. Bonds15

About tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate

tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate (PubChem CID 165363108) has the molecular formula C40H26N16Na4O14S2 and a molecular weight of 1110.84 g/mol. Its IUPAC name is tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nametetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate
PubChem CID165363108
Molecular FormulaC40H26N16Na4O14S2
Molecular Weight1110.84 g/mol
Exact Mass1110.08
IUPAC Nametetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate
SMILESCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4c(/N=N/c5nnc(C(=O)[O-])[nH]5)c(N)ccc4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2c(/N=N/c3nnc(C(=O)[O-])[nH]3)c(N)ccc2c1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H30N16O14S2.4Na/c1-69-25-11-15(3-9-23(25)45-49-31-27(71(63,64)65)13-19-17(33(31)57)5-7-21(41)29(19)47-53-39-43-35(37(59)60)51-55-39)16-4-10-24(26(12-16)70-2)46-50-32-28(72(66,67)68)14-20-18(34(32)58)6-8-22(42)30(20)48-54-40-44-36(38(61)62)52-56-40;;;;/h3-14,57-58H,41-42H2,1-2H3,(H,59,60)(H,61,62)(H,43,51,55)(H,44,52,56)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b49-45+,50-46+,53-47+,54-48+;;;;
InChIKeyMBCXTDMHWTXLAK-RIPYDNPPSA-J
XLogP-7.30
TPSA487.64 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.84
LogP ≤ 5-7.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate
CID 146159588
disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate
CID 165363118
tetrasodium;5-amino-1-[[4-[4-[(5-amino-4-hydroxy-2,7-disulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 175920514
disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron
CID 164511920
tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate
CID 20174
sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135422070
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524
7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613958
3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136814830
7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 144979868
sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666463
4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 159048827

Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate?
The IUPAC name of tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate (CID 165363108) is tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate is COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4c(/N=N/c5nnc(C(=O)[O-])[nH]5)c(N)ccc4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2c(/N=N/c3nnc(C(=O)[O-])[nH]3)c(N)ccc2c1O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate?
The InChIKey is MBCXTDMHWTXLAK-RIPYDNPPSA-J. The full InChI is InChI=1S/C40H30N16O14S2.4Na/c1-69-25-11-15(3-9-23(25)45-49-31-27(71(63,64)65)13-19-17(33(31)57)5-7-21(41)29(19)47-53-39-43-35(37(59)60)51-55-39)16-4-10-24(26(12-16)70-2)46-50-32-28(72(66,67)68)14-20-18(34(32)58)6-8-22(42)30(20)48-54-40-44-36(38(61)62)52-56-40;;;;/h3-14,57-58H,41-42H2,1-2H3,(H,59,60)(H,61,62)(H,43,51,55)(H,44,52,56)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b49-45+,50-46+,53-47+,54-48+;;;;.
What are the key properties of tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate?
tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate has a molecular weight of 1110.84 g/mol, XLogP of -7.30, 15 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 165363108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).