5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate

C31H42N4O9S2 — CID 177482426

IUPAC5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate
SMILESCCN(CC)c1ccc2c(c1)Oc1cc([NH+](CC)CC)ccc1C2c1ccc(S(=O)(=O)NOCCOCCON)cc1S(=O)(=O)[O-]
InChIInChI=1S/C31H42N4O9S2/c1-5-34(6-2)22-9-12-25-28(19-22)44-29-20-23(35(7-3)8-4)10-13-26(29)31(25)27-14-11-24(21-30(27)46(38,39)40)45(36,37)33-43-18-16-41-15-17-42-32/h9-14,19-21,31,33H,5-8,15-18,32H2,1-4H3,(H,38,39,40)
InChIKeyYEDPMYFSQIUFNR-UHFFFAOYSA-N
MW678.83 g/mol
LogP2.40
Rot. Bonds17

About 5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate

5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate (PubChem CID 177482426) has the molecular formula C31H42N4O9S2 and a molecular weight of 678.83 g/mol. Its IUPAC name is 5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate
PubChem CID177482426
Molecular FormulaC31H42N4O9S2
Molecular Weight678.83 g/mol
Exact Mass678.24
IUPAC Name5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate
SMILESCCN(CC)c1ccc2c(c1)Oc1cc([NH+](CC)CC)ccc1C2c1ccc(S(=O)(=O)NOCCOCCON)cc1S(=O)(=O)[O-]
InChIInChI=1S/C31H42N4O9S2/c1-5-34(6-2)22-9-12-25-28(19-22)44-29-20-23(35(7-3)8-4)10-13-26(29)31(25)27-14-11-24(21-30(27)46(38,39)40)45(36,37)33-43-18-16-41-15-17-42-32/h9-14,19-21,31,33H,5-8,15-18,32H2,1-4H3,(H,38,39,40)
InChIKeyYEDPMYFSQIUFNR-UHFFFAOYSA-N
XLogP2.40
TPSA173.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate?
The IUPAC name of 5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate (CID 177482426) is 5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate?
The canonical SMILES for 5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate is CCN(CC)c1ccc2c(c1)Oc1cc([NH+](CC)CC)ccc1C2c1ccc(S(=O)(=O)NOCCOCCON)cc1S(=O)(=O)[O-].
What is the InChIKey of 5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate?
The InChIKey is YEDPMYFSQIUFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O9S2/c1-5-34(6-2)22-9-12-25-28(19-22)44-29-20-23(35(7-3)8-4)10-13-26(29)31(25)27-14-11-24(21-30(27)46(38,39)40)45(36,37)33-43-18-16-41-15-17-42-32/h9-14,19-21,31,33H,5-8,15-18,32H2,1-4H3,(H,38,39,40).
What are the key properties of 5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate?
5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate has a molecular weight of 678.83 g/mol, XLogP of 2.40, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminooxyethoxy)ethoxysulfamoyl]-2-[3-(diethylamino)-6-(diethylazaniumyl)-9H-xanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 177482426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).