tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate

C54H64N16Na4O24S4 — CID 56844179

IUPACtetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate
SMILESCC12N3Cc4c(OCCCS(=O)(=O)[O-])ccc(OCCCS(=O)(=O)[O-])c4CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCCS(=O)(=O)[O-])ccc(OCCCS(=O)(=O)[O-])c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C54H68N16O24S4.4Na/c1-51-53(3)67-27-59-41-39-55(43(59)71)25-57-40-42-61(45(57)73)29-69-49(77)65-23-33-34(38(94-16-8-20-98(88,89)90)12-11-37(33)93-15-7-19-97(85,86)87)24-66-50(78)70(54(69,4)52(65,66)2)30-62(42)46(74)58(40)26-56(39)44(72)60(41)28-68(53)48(76)64(51)22-32-31(21-63(51)47(67)75)35(91-13-5-17-95(79,80)81)9-10-36(32)92-14-6-18-96(82,83)84;;;;/h9-12,39-42H,5-8,13-30H2,1-4H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90);;;;/q;4*+1/p-4
InChIKeyVJSHHZXHHKEPCT-UHFFFAOYSA-J
MW1541.42 g/mol
LogP-13.46
Rot. Bonds20

About tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate

tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate (PubChem CID 56844179) has the molecular formula C54H64N16Na4O24S4 and a molecular weight of 1541.42 g/mol. Its IUPAC name is tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate.

Molecular Properties

Compound Nametetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate
PubChem CID56844179
Molecular FormulaC54H64N16Na4O24S4
Molecular Weight1541.42 g/mol
Exact Mass1540.28
IUPAC Nametetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate
SMILESCC12N3Cc4c(OCCCS(=O)(=O)[O-])ccc(OCCCS(=O)(=O)[O-])c4CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCCS(=O)(=O)[O-])ccc(OCCCS(=O)(=O)[O-])c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C54H68N16O24S4.4Na/c1-51-53(3)67-27-59-41-39-55(43(59)71)25-57-40-42-61(45(57)73)29-69-49(77)65-23-33-34(38(94-16-8-20-98(88,89)90)12-11-37(33)93-15-7-19-97(85,86)87)24-66-50(78)70(54(69,4)52(65,66)2)30-62(42)46(74)58(40)26-56(39)44(72)60(41)28-68(53)48(76)64(51)22-32-31(21-63(51)47(67)75)35(91-13-5-17-95(79,80)81)9-10-36(32)92-14-6-18-96(82,83)84;;;;/h9-12,39-42H,5-8,13-30H2,1-4H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90);;;;/q;4*+1/p-4
InChIKeyVJSHHZXHHKEPCT-UHFFFAOYSA-J
XLogP-13.46
TPSA454.12 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001541.42
LogP ≤ 5-13.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate?
The IUPAC name of tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate (CID 56844179) is tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate.
What is the SMILES notation for tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate?
The canonical SMILES for tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate is CC12N3Cc4c(OCCCS(=O)(=O)[O-])ccc(OCCCS(=O)(=O)[O-])c4CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCCS(=O)(=O)[O-])ccc(OCCCS(=O)(=O)[O-])c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate?
The InChIKey is VJSHHZXHHKEPCT-UHFFFAOYSA-J. The full InChI is InChI=1S/C54H68N16O24S4.4Na/c1-51-53(3)67-27-59-41-39-55(43(59)71)25-57-40-42-61(45(57)73)29-69-49(77)65-23-33-34(38(94-16-8-20-98(88,89)90)12-11-37(33)93-15-7-19-97(85,86)87)24-66-50(78)70(54(69,4)52(65,66)2)30-62(42)46(74)58(40)26-56(39)44(72)60(41)28-68(53)48(76)64(51)22-32-31(21-63(51)47(67)75)35(91-13-5-17-95(79,80)81)9-10-36(32)92-14-6-18-96(82,83)84;;;;/h9-12,39-42H,5-8,13-30H2,1-4H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate?
tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate has a molecular weight of 1541.42 g/mol, XLogP of -13.46, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfonatopropoxy)-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]propane-1-sulfonate is sourced from PubChem (CID 56844179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).