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

C32H15Cu2N5Na4O16S4 — CID 165361216

IUPACdicopper;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
SMILESNc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(/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-])c12.[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H23N5O16S4.2Cu.4Na/c33-29-26(56(48,49)50)13-25(55(45,46)47)19-5-8-22(31(40)28(19)29)36-34-20-6-1-14(10-23(20)38)15-2-7-21(24(39)11-15)35-37-30-18-4-3-17(54(42,43)44)9-16(18)12-27(32(30)41)57(51,52)53;;;;;;/h1-13,38-41H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;;/q;2*+2;4*+1/p-8/b36-34+,37-35+;;;;;;
InChIKeyOBQQXJBFUYRMQS-CXSIAIBVSA-F
MW1072.81 g/mol
LogP-10.01
Rot. Bonds9

About 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

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 (PubChem CID 165361216) has the molecular formula C32H15Cu2N5Na4O16S4 and a molecular weight of 1072.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedicopper;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
PubChem CID165361216
Molecular FormulaC32H15Cu2N5Na4O16S4
Molecular Weight1072.81 g/mol
Exact Mass1070.76
IUPAC Namedicopper;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
SMILESNc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(/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-])c12.[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H23N5O16S4.2Cu.4Na/c33-29-26(56(48,49)50)13-25(55(45,46)47)19-5-8-22(31(40)28(19)29)36-34-20-6-1-14(10-23(20)38)15-2-7-21(24(39)11-15)35-37-30-18-4-3-17(54(42,43)44)9-16(18)12-27(32(30)41)57(51,52)53;;;;;;/h1-13,38-41H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;;/q;2*+2;4*+1/p-8/b36-34+,37-35+;;;;;;
InChIKeyOBQQXJBFUYRMQS-CXSIAIBVSA-F
XLogP-10.01
TPSA396.50 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.81
LogP ≤ 5-10.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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 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 with MolForge

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Related Compounds

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
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
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 135962620
dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate
CID 172958935
copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron
CID 165361254
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 17063
bis(5-amino-3-[(4-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate);chromium(3+);hydron
CID 165361040
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
4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 3770913
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(/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-])c12.[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is OBQQXJBFUYRMQS-CXSIAIBVSA-F. The full InChI is InChI=1S/C32H23N5O16S4.2Cu.4Na/c33-29-26(56(48,49)50)13-25(55(45,46)47)19-5-8-22(31(40)28(19)29)36-34-20-6-1-14(10-23(20)38)15-2-7-21(24(39)11-15)35-37-30-18-4-3-17(54(42,43)44)9-16(18)12-27(32(30)41)57(51,52)53;;;;;;/h1-13,38-41H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;;/q;2*+2;4*+1/p-8/b36-34+,37-35+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1072.81 g/mol, XLogP of -10.01, 9 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165361216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).