tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate

C46H48N16Na4O24S4 — CID 169490769

About tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate

tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate (PubChem CID 169490769) has the molecular formula C46H48N16Na4O24S4 and a molecular weight of 1429.21 g/mol. Its IUPAC name is tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate.

Molecular Properties

• Compound Name: tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate
• PubChem CID: 169490769
• Molecular Formula: C46H48N16Na4O24S4
• Molecular Weight: 1429.21 g/mol
• Exact Mass: 1428.15
• IUPAC Name: tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate
• SMILES: O=C1N2Cc3c(OCCS(=O)(=O)[O-])ccc(OCCS(=O)(=O)[O-])c3CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10Cc%11c(OCCS(=O)(=O)[O-])ccc(OCCS(=O)(=O)[O-])c%11CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN1C4C23)C5C%136)C7C%128)C9C%11%10.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C46H52N16O24S4.4Na/c63-39-47-13-23-24(28(84-6-10-88(74,75)76)2-1-27(23)83-5-9-87(71,72)73)14-48-31(47)33-51(39)17-55-35-37-59(43(55)67)21-61-38-36-57(45(61)69)19-53-34-32-49(41(53)65)15-25-26(30(86-8-12-90(80,81)82)4-3-29(25)85-7-11-89(77,78)79)16-50(32)42(66)54(34)20-58(36)46(70)62(38)22-60(37)44(68)56(35)18-52(33)40(48)64;;;;/h1-4,31-38H,5-22H2,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;/q;4*+1/p-4
• InChIKey: ANBVWYBXXMGNLI-UHFFFAOYSA-J
• XLogP: -16.58
• TPSA: 454.12 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1429.21
LogP ≤ 5	-16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate?

The IUPAC name of tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate (CID 169490769) is tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate.

What is the SMILES notation for tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate?

The canonical SMILES for tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate is O=C1N2Cc3c(OCCS(=O)(=O)[O-])ccc(OCCS(=O)(=O)[O-])c3CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10Cc%11c(OCCS(=O)(=O)[O-])ccc(OCCS(=O)(=O)[O-])c%11CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN1C4C23)C5C%136)C7C%128)C9C%11%10.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate?

The InChIKey is ANBVWYBXXMGNLI-UHFFFAOYSA-J. The full InChI is InChI=1S/C46H52N16O24S4.4Na/c63-39-47-13-23-24(28(84-6-10-88(74,75)76)2-1-27(23)83-5-9-87(71,72)73)14-48-31(47)33-51(39)17-55-35-37-59(43(55)67)21-61-38-36-57(45(61)69)19-53-34-32-49(41(53)65)15-25-26(30(86-8-12-90(80,81)82)4-3-29(25)85-7-11-89(77,78)79)16-50(32)42(66)54(34)20-58(36)46(70)62(38)22-60(37)44(68)56(35)18-52(33)40(48)64;;;;/h1-4,31-38H,5-22H2,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate?

tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate has a molecular weight of 1429.21 g/mol, XLogP of -16.58, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[[26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(2-sulfonatoethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethanesulfonate is sourced from PubChem (CID 169490769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).