2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol

C24H36N6O11S2 — CID 88632185

IUPAC2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol
SMILESNc1c(C(CO)SOSC(CO)c2cc(NCCO)c([N+](=O)[O-])c(CCO)c2N)cc(NCCO)c([N+](=O)[O-])c1CCO
InChIInChI=1S/C24H36N6O11S2/c25-21-13(1-5-31)23(29(37)38)17(27-3-7-33)9-15(21)19(11-35)42-41-43-20(12-36)16-10-18(28-4-8-34)24(30(39)40)14(2-6-32)22(16)26/h9-10,19-20,27-28,31-36H,1-8,11-12,25-26H2
InChIKeySUYXLUMFKBXTHM-UHFFFAOYSA-N
MW648.72 g/mol
LogP0.63
Rot. Bonds20

About 2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol

2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol (PubChem CID 88632185) has the molecular formula C24H36N6O11S2 and a molecular weight of 648.72 g/mol. Its IUPAC name is 2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol.

Molecular Properties

Compound Name2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol
PubChem CID88632185
Molecular FormulaC24H36N6O11S2
Molecular Weight648.72 g/mol
Exact Mass648.19
IUPAC Name2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol
SMILESNc1c(C(CO)SOSC(CO)c2cc(NCCO)c([N+](=O)[O-])c(CCO)c2N)cc(NCCO)c([N+](=O)[O-])c1CCO
InChIInChI=1S/C24H36N6O11S2/c25-21-13(1-5-31)23(29(37)38)17(27-3-7-33)9-15(21)19(11-35)42-41-43-20(12-36)16-10-18(28-4-8-34)24(30(39)40)14(2-6-32)22(16)26/h9-10,19-20,27-28,31-36H,1-8,11-12,25-26H2
InChIKeySUYXLUMFKBXTHM-UHFFFAOYSA-N
XLogP0.63
TPSA292.99 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 50.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol?
The IUPAC name of 2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol (CID 88632185) is 2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol.
What is the SMILES notation for 2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol?
The canonical SMILES for 2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol is Nc1c(C(CO)SOSC(CO)c2cc(NCCO)c([N+](=O)[O-])c(CCO)c2N)cc(NCCO)c([N+](=O)[O-])c1CCO.
What is the InChIKey of 2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol?
The InChIKey is SUYXLUMFKBXTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O11S2/c25-21-13(1-5-31)23(29(37)38)17(27-3-7-33)9-15(21)19(11-35)42-41-43-20(12-36)16-10-18(28-4-8-34)24(30(39)40)14(2-6-32)22(16)26/h9-10,19-20,27-28,31-36H,1-8,11-12,25-26H2.
What are the key properties of 2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol?
2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol has a molecular weight of 648.72 g/mol, XLogP of 0.63, 20 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-[1-[2-amino-3-(2-hydroxyethyl)-5-(2-hydroxyethylamino)-4-nitrophenyl]-2-hydroxyethyl]sulfanyloxysulfanylethanol is sourced from PubChem (CID 88632185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).