sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

C41H43N4NaO13S3 — CID 20584257

About sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 20584257) has the molecular formula C41H43N4NaO13S3 and a molecular weight of 919.00 g/mol. Its IUPAC name is sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

• Compound Name: sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• PubChem CID: 20584257
• Molecular Formula: C41H43N4NaO13S3
• Molecular Weight: 919.00 g/mol
• Exact Mass: 918.19
• IUPAC Name: sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• SMILES: O=C(CCCCCNS(=O)(=O)c1cc(S(=O)(=O)[O-])ccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
• InChI: InChI=1S/C41H44N4O13S3.Na/c46-34-23-33(61(54,55)56)41(48)45(34)58-35(47)12-2-1-3-15-42-59(49,50)32-22-26(60(51,52)53)13-14-27(32)36-30-20-24-8-4-16-43-18-6-10-28(37(24)43)39(30)57-40-29-11-7-19-44-17-5-9-25(38(29)44)21-31(36)40;/h13-14,20-22,33,42H,1-12,15-19,23H2,(H-,51,52,53,54,55,56);/q;+1/p-1
• InChIKey: DIGAOKWOLAIFKS-UHFFFAOYSA-M
• XLogP: -2.00
• TPSA: 239.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.00
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The IUPAC name of sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (CID 20584257) is sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

What is the SMILES notation for sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The canonical SMILES for sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is O=C(CCCCCNS(=O)(=O)c1cc(S(=O)(=O)[O-])ccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].

What is the InChIKey of sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The InChIKey is DIGAOKWOLAIFKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H44N4O13S3.Na/c46-34-23-33(61(54,55)56)41(48)45(34)58-35(47)12-2-1-3-15-42-59(49,50)32-22-26(60(51,52)53)13-14-27(32)36-30-20-24-8-4-16-43-18-6-10-28(37(24)43)39(30)57-40-29-11-7-19-44-17-5-9-25(38(29)44)21-31(36)40;/h13-14,20-22,33,42H,1-12,15-19,23H2,(H-,51,52,53,54,55,56);/q;+1/p-1.

What are the key properties of sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 919.00 g/mol, XLogP of -2.00, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[6-[[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-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 20584257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).