azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid

C18H26N6O6S4 — CID 175312592

IUPACazane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid
SMILESCCN1c2ccc(S(=O)(=O)O)cc2SC1N=NC1Sc2cc(S(=O)(=O)O)ccc2N1CC.N.N
InChIInChI=1S/C18H20N4O6S4.2H3N/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18;;/h5-10,17-18H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28);2*1H3
InChIKeyUOMXUZINYKVVRL-UHFFFAOYSA-N
MW550.71 g/mol
LogP4.09
Rot. Bonds6

About azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid

azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid (PubChem CID 175312592) has the molecular formula C18H26N6O6S4 and a molecular weight of 550.71 g/mol. Its IUPAC name is azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Nameazane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid
PubChem CID175312592
Molecular FormulaC18H26N6O6S4
Molecular Weight550.71 g/mol
Exact Mass550.08
IUPAC Nameazane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid
SMILESCCN1c2ccc(S(=O)(=O)O)cc2SC1N=NC1Sc2cc(S(=O)(=O)O)ccc2N1CC.N.N
InChIInChI=1S/C18H20N4O6S4.2H3N/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18;;/h5-10,17-18H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28);2*1H3
InChIKeyUOMXUZINYKVVRL-UHFFFAOYSA-N
XLogP4.09
TPSA209.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium
CID 101112569
azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)
CID 174972940
3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid
CID 129078525
2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
CID 129147850
3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid
CID 174994671
tetrasodium;5,11,17,23-tetrasulfo-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate
CID 102316264
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
CID 174921515
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
3-ethyl-2-propan-2-ylimino-3H-1,3-benzothiazol-3-ium-6-sulfonic acid
CID 59539915
1-methyl-2,3-dihydroindole-5-sulfonic acid
CID 57117417
12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid
CID 102333733
6-amino-9-ethylcarbazole-3-sulfonic acid
CID 134108939

Frequently Asked Questions

What is the IUPAC name of azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid (CID 175312592) is azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid is CCN1c2ccc(S(=O)(=O)O)cc2SC1N=NC1Sc2cc(S(=O)(=O)O)ccc2N1CC.N.N.
What is the InChIKey of azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is UOMXUZINYKVVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S4.2H3N/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18;;/h5-10,17-18H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28);2*1H3.
What are the key properties of azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid?
azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 550.71 g/mol, XLogP of 4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 175312592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).