2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium

C69H90N5O18S3+ — CID 134189853

About 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium

2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium (PubChem CID 134189853) has the molecular formula C69H90N5O18S3+ and a molecular weight of 1373.70 g/mol. Its IUPAC name is 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium.

Molecular Properties

• Compound Name: 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium
• PubChem CID: 134189853
• Molecular Formula: C69H90N5O18S3+
• Molecular Weight: 1373.70 g/mol
• Exact Mass: 1372.54
• IUPAC Name: 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium
• SMILES: CCOc1ccc([N+](CCS(=O)(=O)NC2C(OC3C(CO)OC(C(C)C)C(NC(C)=O)C3O)OC(CO)C(OC(C)C)C2O)=C2C=CC(=C(c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)C=C2)cc1
• InChI: InChI=1S/C69H89N5O18S3/c1-11-72(38-47-16-14-18-55(36-47)94(82,83)84)52-26-30-57(44(8)34-52)61(58-31-27-53(35-45(58)9)73(12-2)39-48-17-15-19-56(37-48)95(85,86)87)49-20-22-50(23-21-49)74(51-24-28-54(29-25-51)88-13-3)32-33-93(80,81)71-63-65(79)67(89-43(6)7)60(41-76)91-69(63)92-68-59(40-75)90-66(42(4)5)62(64(68)78)70-46(10)77/h14-31,34-37,42-43,59-60,62-69,71,75-76,78-79H,11-13,32-33,38-41H2,1-10H3,(H2-,70,77,82,83,84,85,86,87)/p+1
• InChIKey: JULQTLVIKUQNIX-UHFFFAOYSA-O
• XLogP: 6.79
• TPSA: 320.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.70
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium?

The IUPAC name of 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium (CID 134189853) is 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium.

What is the SMILES notation for 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium?

The canonical SMILES for 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium is CCOc1ccc([N+](CCS(=O)(=O)NC2C(OC3C(CO)OC(C(C)C)C(NC(C)=O)C3O)OC(CO)C(OC(C)C)C2O)=C2C=CC(=C(c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)C=C2)cc1.

What is the InChIKey of 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium?

The InChIKey is JULQTLVIKUQNIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H89N5O18S3/c1-11-72(38-47-16-14-18-55(36-47)94(82,83)84)52-26-30-57(44(8)34-52)61(58-31-27-53(35-45(58)9)73(12-2)39-48-17-15-19-56(37-48)95(85,86)87)49-20-22-50(23-21-49)74(51-24-28-54(29-25-51)88-13-3)32-33-93(80,81)71-63-65(79)67(89-43(6)7)60(41-76)91-69(63)92-68-59(40-75)90-66(42(4)5)62(64(68)78)70-46(10)77/h14-31,34-37,42-43,59-60,62-69,71,75-76,78-79H,11-13,32-33,38-41H2,1-10H3,(H2-,70,77,82,83,84,85,86,87)/p+1.

What are the key properties of 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium?

2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium has a molecular weight of 1373.70 g/mol, XLogP of 6.79, 28 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-3-yl]sulfamoyl]ethyl-[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)azanium is sourced from PubChem (CID 134189853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).