triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate

C32H27Cu2N7O13S3 — CID 165361182

IUPACtriazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc(-c4ccc(/N=N/c5c([O-])c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])ccc56)c([O-])c4)cc3[O-])c([O-])ccc2c1.[Cu+2].[Cu+2].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C32H22N4O13S3.2Cu.3H3N/c37-26-10-3-18-11-20(50(41,42)43)4-6-22(18)30(26)35-33-24-8-1-16(13-27(24)38)17-2-9-25(28(39)14-17)34-36-31-23-7-5-21(51(44,45)46)12-19(23)15-29(32(31)40)52(47,48)49;;;;;/h1-15,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;3*1H3/q;2*+2;;;/p-4/b35-33+,36-34+;;;;;
InChIKeyYFQHZLYCSARBOQ-DNSVJSARSA-J
MW940.90 g/mol
LogP4.62
Rot. Bonds8

About triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate

triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 165361182) has the molecular formula C32H27Cu2N7O13S3 and a molecular weight of 940.90 g/mol. Its IUPAC name is triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Nametriazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
PubChem CID165361182
Molecular FormulaC32H27Cu2N7O13S3
Molecular Weight940.90 g/mol
Exact Mass938.94
IUPAC Nametriazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc(-c4ccc(/N=N/c5c([O-])c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])ccc56)c([O-])c4)cc3[O-])c([O-])ccc2c1.[Cu+2].[Cu+2].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C32H22N4O13S3.2Cu.3H3N/c37-26-10-3-18-11-20(50(41,42)43)4-6-22(18)30(26)35-33-24-8-1-16(13-27(24)38)17-2-9-25(28(39)14-17)34-36-31-23-7-5-21(51(44,45)46)12-19(23)15-29(32(31)40)52(47,48)49;;;;;/h1-15,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;3*1H3/q;2*+2;;;/p-4/b35-33+,36-34+;;;;;
InChIKeyYFQHZLYCSARBOQ-DNSVJSARSA-J
XLogP4.62
TPSA422.78 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.90
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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 triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate with MolForge

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Related Compounds

dicopper;trisodium;8-oxido-7-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate
CID 165361201
dicopper;tetrasodium;4-amino-5-oxido-6-[[2-oxido-4-[3-oxido-4-[(2-oxido-3,6-disulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonate
CID 165361216
sodium;5-[(5-chloro-2-oxidophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;chromium(3+);hydroxide
CID 165360712
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 171390238
3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 135962620
tris(barium(2+));4-[(5-chloro-4-methyl-2-sulfonatophenyl)diazenyl]-3-oxidonaphthalene-2,7-disulfonate;5-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170845274
trisodium;5-[[3-methyl-4-[[2-methyl-4-[(2-oxido-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 170840988
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362990
5-[(5-chloro-2-hydroxyphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid;5-[(5-chloro-2-oxidophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;chromium(3+)
CID 170853587
disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170853160

Frequently Asked Questions

What is the IUPAC name of triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?
The IUPAC name of triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate (CID 165361182) is triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate.
What is the SMILES notation for triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?
The canonical SMILES for triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate is O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(-c4ccc(/N=N/c5c([O-])c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])ccc56)c([O-])c4)cc3[O-])c([O-])ccc2c1.[Cu+2].[Cu+2].[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?
The InChIKey is YFQHZLYCSARBOQ-DNSVJSARSA-J. The full InChI is InChI=1S/C32H22N4O13S3.2Cu.3H3N/c37-26-10-3-18-11-20(50(41,42)43)4-6-22(18)30(26)35-33-24-8-1-16(13-27(24)38)17-2-9-25(28(39)14-17)34-36-31-23-7-5-21(51(44,45)46)12-19(23)15-29(32(31)40)52(47,48)49;;;;;/h1-15,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;3*1H3/q;2*+2;;;/p-4/b35-33+,36-34+;;;;;.
What are the key properties of triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?
triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 940.90 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 165361182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).