trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate

C39H27N6Na3O13S3 — CID 170843105

IUPACtrisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate
SMILESCOc1ccccc1C/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c([O-])c(/N=N/c5ccc(S(=O)(=O)[O-])c6ccccc56)c(S(=O)(=O)O)cc4c3)ccc2c1[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H30N6O13S3.3Na/c1-58-31-9-5-2-6-21(31)20-40-44-35-33(60(52,53)54)18-22-16-24(10-12-26(22)37(35)46)41-39(48)42-25-11-13-27-23(17-25)19-34(61(55,56)57)36(38(27)47)45-43-30-14-15-32(59(49,50)51)29-8-4-3-7-28(29)30;;;/h2-19,46-47H,20H2,1H3,(H2,41,42,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/q;3*+1/p-3/b44-40+,45-43+;;;
InChIKeyHQASNQAHAQNZOY-YPBMWCLJSA-K
MW952.84 g/mol
LogP-1.95
Rot. Bonds11

About trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate

trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate (PubChem CID 170843105) has the molecular formula C39H27N6Na3O13S3 and a molecular weight of 952.84 g/mol. Its IUPAC name is trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Nametrisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate
PubChem CID170843105
Molecular FormulaC39H27N6Na3O13S3
Molecular Weight952.84 g/mol
Exact Mass952.05
IUPAC Nametrisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate
SMILESCOc1ccccc1C/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c([O-])c(/N=N/c5ccc(S(=O)(=O)[O-])c6ccccc56)c(S(=O)(=O)O)cc4c3)ccc2c1[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H30N6O13S3.3Na/c1-58-31-9-5-2-6-21(31)20-40-44-35-33(60(52,53)54)18-22-16-24(10-12-26(22)37(35)46)41-39(48)42-25-11-13-27-23(17-25)19-34(61(55,56)57)36(38(27)47)45-43-30-14-15-32(59(49,50)51)29-8-4-3-7-28(29)30;;;/h2-19,46-47H,20H2,1H3,(H2,41,42,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/q;3*+1/p-3/b44-40+,45-43+;;;
InChIKeyHQASNQAHAQNZOY-YPBMWCLJSA-K
XLogP-1.95
TPSA311.86 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.84
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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 trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate with MolForge

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Related Compounds

trisodium;6-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-2-sulfonate
CID 170843419
trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate
CID 102269073
4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 4186805
CID 137212525
CID 137212525
trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
CID 102269757
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
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
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
disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 101227787
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate
CID 136731002

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate?
The IUPAC name of trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate (CID 170843105) is trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate is COc1ccccc1C/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c([O-])c(/N=N/c5ccc(S(=O)(=O)[O-])c6ccccc56)c(S(=O)(=O)O)cc4c3)ccc2c1[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate?
The InChIKey is HQASNQAHAQNZOY-YPBMWCLJSA-K. The full InChI is InChI=1S/C39H30N6O13S3.3Na/c1-58-31-9-5-2-6-21(31)20-40-44-35-33(60(52,53)54)18-22-16-24(10-12-26(22)37(35)46)41-39(48)42-25-11-13-27-23(17-25)19-34(61(55,56)57)36(38(27)47)45-43-30-14-15-32(59(49,50)51)29-8-4-3-7-28(29)30;;;/h2-19,46-47H,20H2,1H3,(H2,41,42,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/q;3*+1/p-3/b44-40+,45-43+;;;.
What are the key properties of trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate?
trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 952.84 g/mol, XLogP of -1.95, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 170843105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).