N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid

C34H25N5O17S4 — CID 170854214

IUPACN-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid
SMILESC/C(O)=N\c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc6c5O)c(O)c4)cc3O)c(O)c12
InChIInChI=1S/C34H25N5O17S4/c1-15(40)35-25-14-21(58(48,49)50)9-19-13-29(60(54,55)56)32(34(44)30(19)25)39-37-24-7-3-17(11-27(24)42)16-2-6-23(26(41)10-16)36-38-31-28(59(51,52)53)12-18-8-20(57(45,46)47)4-5-22(18)33(31)43/h2-14,41-44H,1H3,(H,35,40)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b38-36+,39-37+
InChIKeyUDAMMIKCFDMWAV-NFSGFYSESA-N
MW903.86 g/mol
LogP6.91
Rot. Bonds10

About N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid

N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid (PubChem CID 170854214) has the molecular formula C34H25N5O17S4 and a molecular weight of 903.86 g/mol. Its IUPAC name is N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid.

Molecular Properties

Compound NameN-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid
PubChem CID170854214
Molecular FormulaC34H25N5O17S4
Molecular Weight903.86 g/mol
Exact Mass903.01
IUPAC NameN-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid
SMILESC/C(O)=N\c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc6c5O)c(O)c4)cc3O)c(O)c12
InChIInChI=1S/C34H25N5O17S4/c1-15(40)35-25-14-21(58(48,49)50)9-19-13-29(60(54,55)56)32(34(44)30(19)25)39-37-24-7-3-17(11-27(24)42)16-2-6-23(26(41)10-16)36-38-31-28(59(51,52)53)12-18-8-20(57(45,46)47)4-5-22(18)33(31)43/h2-14,41-44H,1H3,(H,35,40)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b38-36+,39-37+
InChIKeyUDAMMIKCFDMWAV-NFSGFYSESA-N
XLogP6.91
TPSA380.43 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500903.86
LogP ≤ 56.91
H-Bond Donors ≤ 59
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid with MolForge

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Related Compounds

trisodium;copper;N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,8-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-6-sulfonaphthalen-1-yl]ethanimidic acid
CID 170839295
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
CID 137218003
CID 137218003
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136703371
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
tetrasodium;5-amino-4-hydroxy-3-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-6,8-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
CID 170839245
5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136640610
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 137175808
5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 3034865
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469

Frequently Asked Questions

What is the IUPAC name of N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid?
The IUPAC name of N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid (CID 170854214) is N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid.
What is the SMILES notation for N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid?
The canonical SMILES for N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid is C/C(O)=N\c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc6c5O)c(O)c4)cc3O)c(O)c12.
What is the InChIKey of N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid?
The InChIKey is UDAMMIKCFDMWAV-NFSGFYSESA-N. The full InChI is InChI=1S/C34H25N5O17S4/c1-15(40)35-25-14-21(58(48,49)50)9-19-13-29(60(54,55)56)32(34(44)30(19)25)39-37-24-7-3-17(11-27(24)42)16-2-6-23(26(41)10-16)36-38-31-28(59(51,52)53)12-18-8-20(57(45,46)47)4-5-22(18)33(31)43/h2-14,41-44H,1H3,(H,35,40)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b38-36+,39-37+.
What are the key properties of N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid?
N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid has a molecular weight of 903.86 g/mol, XLogP of 6.91, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid is sourced from PubChem (CID 170854214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).