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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate

C40H45N3O9S2 — CID 155291830

About 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate

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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate (PubChem CID 155291830) has the molecular formula C40H45N3O9S2 and a molecular weight of 775.95 g/mol. Its IUPAC name is 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate.

Molecular Properties

• Compound Name: 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate
• PubChem CID: 155291830
• Molecular Formula: C40H45N3O9S2
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.26
• IUPAC Name: 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate
• SMILES: C#CCOCCOCCOCCNS(=O)(=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(S(=O)(=O)[O-])c1
• InChI: InChI=1S/C40H45N3O9S2/c1-2-18-49-20-22-51-23-21-50-19-13-41-53(44,45)29-11-12-30(35(26-29)54(46,47)48)36-33-24-27-7-3-14-42-16-5-9-31(37(27)42)39(33)52-40-32-10-6-17-43-15-4-8-28(38(32)43)25-34(36)40/h1,11-12,24-26,41H,3-10,13-23H2
• InChIKey: MPHRPCWNVGYXRD-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 146.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate?

The IUPAC name of 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate (CID 155291830) is 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate.

What is the SMILES notation for 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate?

The canonical SMILES for 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate is C#CCOCCOCCOCCNS(=O)(=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(S(=O)(=O)[O-])c1.

What is the InChIKey of 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate?

The InChIKey is MPHRPCWNVGYXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O9S2/c1-2-18-49-20-22-51-23-21-50-19-13-41-53(44,45)29-11-12-30(35(26-29)54(46,47)48)36-33-24-27-7-3-14-42-16-5-9-31(37(27)42)39(33)52-40-32-10-6-17-43-15-4-8-28(38(32)43)25-34(36)40/h1,11-12,24-26,41H,3-10,13-23H2.

What are the key properties of 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate?

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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate has a molecular weight of 775.95 g/mol, XLogP of 1.99, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfamoyl]benzenesulfonate is sourced from PubChem (CID 155291830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).