3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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

C42H45N4O9S2+ — CID 20584269

About 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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

3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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 20584269) has the molecular formula C42H45N4O9S2+ and a molecular weight of 813.97 g/mol. Its IUPAC name is 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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: 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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: 20584269
• Molecular Formula: C42H45N4O9S2+
• Molecular Weight: 813.97 g/mol
• Exact Mass: 813.26
• IUPAC Name: 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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: CC(=O)N(CCCCCN1C(=O)C=CC1=O)S(=O)(=O)c1cc(S(=O)(=O)O)ccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
• InChI: InChI=1S/C42H44N4O9S2/c1-26(47)46(22-4-2-3-21-45-36(48)15-16-37(45)49)56(50,51)35-25-29(57(52,53)54)13-14-30(35)38-33-23-27-9-5-17-43-19-7-11-31(39(27)43)41(33)55-42-32-12-8-20-44-18-6-10-28(40(32)44)24-34(38)42/h13-16,23-25H,2-12,17-22H2,1H3/p+1
• InChIKey: OLHOSUGYOJLUJV-UHFFFAOYSA-O
• XLogP: 3.00
• TPSA: 161.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	813.97
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'phthalimide', '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 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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 20584269) is 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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 CC(=O)N(CCCCCN1C(=O)C=CC1=O)S(=O)(=O)c1cc(S(=O)(=O)O)ccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.

What is the InChIKey of 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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 OLHOSUGYOJLUJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H44N4O9S2/c1-26(47)46(22-4-2-3-21-45-36(48)15-16-37(45)49)56(50,51)35-25-29(57(52,53)54)13-14-30(35)38-33-23-27-9-5-17-43-19-7-11-31(39(27)43)41(33)55-42-32-12-8-20-44-18-6-10-28(40(32)44)24-34(38)42/h13-16,23-25H,2-12,17-22H2,1H3/p+1.

What are the key properties of 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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?

3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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 813.97 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[acetyl-[5-(2,5-dioxopyrrol-1-yl)pentyl]sulfamoyl]-4-(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 20584269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).