5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid

C50H48N5O16S2+ — CID 102088609

About 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid

5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid (PubChem CID 102088609) has the molecular formula C50H48N5O16S2+ and a molecular weight of 1039.09 g/mol. Its IUPAC name is 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
• PubChem CID: 102088609
• Molecular Formula: C50H48N5O16S2+
• Molecular Weight: 1039.09 g/mol
• Exact Mass: 1038.25
• IUPAC Name: 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
• SMILES: Cc1ccc(N(C(=O)O)C(=O)O)c(OCCOc2cc(NS(=O)(=O)c3ccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c(S(=O)(=O)O)c3)ccc2N(C(=O)O)C(=O)O)c1
• InChI: InChI=1S/C50H47N5O16S2/c1-27-10-14-37(54(47(56)57)48(58)59)39(22-27)69-20-21-70-40-25-30(11-15-38(40)55(49(60)61)50(62)63)51-72(64,65)31-12-13-32(41(26-31)73(66,67)68)42-35-23-28-6-2-16-52-18-4-8-33(43(28)52)45(35)71-46-34-9-5-19-53-17-3-7-29(44(34)53)24-36(42)46/h10-15,22-26,51H,2-9,16-21H2,1H3,(H4-,56,57,58,59,60,61,62,63,66,67,68)/p+1
• InChIKey: ASGJXXYMGATSCA-UHFFFAOYSA-O
• XLogP: 6.26
• TPSA: 290.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1039.09
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

The IUPAC name of 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid (CID 102088609) is 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid.

What is the SMILES notation for 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

The canonical SMILES for 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid is Cc1ccc(N(C(=O)O)C(=O)O)c(OCCOc2cc(NS(=O)(=O)c3ccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c(S(=O)(=O)O)c3)ccc2N(C(=O)O)C(=O)O)c1.

What is the InChIKey of 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

The InChIKey is ASGJXXYMGATSCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H47N5O16S2/c1-27-10-14-37(54(47(56)57)48(58)59)39(22-27)69-20-21-70-40-25-30(11-15-38(40)55(49(60)61)50(62)63)51-72(64,65)31-12-13-32(41(26-31)73(66,67)68)42-35-23-28-6-2-16-52-18-4-8-33(43(28)52)45(35)71-46-34-9-5-19-53-17-3-7-29(44(34)53)24-36(42)46/h10-15,22-26,51H,2-9,16-21H2,1H3,(H4-,56,57,58,59,60,61,62,63,66,67,68)/p+1.

What are the key properties of 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid has a molecular weight of 1039.09 g/mol, XLogP of 6.26, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(dicarboxyamino)-3-[2-[2-(dicarboxyamino)-5-methylphenoxy]ethoxy]phenyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid is sourced from PubChem (CID 102088609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).