disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate

C34H33NNa2O12S2 — CID 153311808

IUPACdisodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate
SMILESO=C(O)CCCC1C(=O)C2=C(C(OCCCS(=O)(=O)[O-])=CCC2)c2c1c1c(c3cc(OCCCS(=O)(=O)[O-])c4ccccc4c23)CNC1=O.[Na+].[Na+]
InChIInChI=1S/C34H35NO12S2.2Na/c36-27(37)12-4-10-22-30-31-24(18-35-34(31)39)23-17-26(47-14-6-16-49(43,44)45)19-7-1-2-8-20(19)28(23)32(30)29-21(33(22)38)9-3-11-25(29)46-13-5-15-48(40,41)42;;/h1-2,7-8,11,17,22H,3-6,9-10,12-16,18H2,(H,35,39)(H,36,37)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2
InChIKeyOWFWROWLSAGPJQ-UHFFFAOYSA-L
MW757.75 g/mol
LogP-2.14
Rot. Bonds14

About disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate

disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate (PubChem CID 153311808) has the molecular formula C34H33NNa2O12S2 and a molecular weight of 757.75 g/mol. Its IUPAC name is disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate
PubChem CID153311808
Molecular FormulaC34H33NNa2O12S2
Molecular Weight757.75 g/mol
Exact Mass757.12
IUPAC Namedisodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate
SMILESO=C(O)CCCC1C(=O)C2=C(C(OCCCS(=O)(=O)[O-])=CCC2)c2c1c1c(c3cc(OCCCS(=O)(=O)[O-])c4ccccc4c23)CNC1=O.[Na+].[Na+]
InChIInChI=1S/C34H35NO12S2.2Na/c36-27(37)12-4-10-22-30-31-24(18-35-34(31)39)23-17-26(47-14-6-16-49(43,44)45)19-7-1-2-8-20(19)28(23)32(30)29-21(33(22)38)9-3-11-25(29)46-13-5-15-48(40,41)42;;/h1-2,7-8,11,17,22H,3-6,9-10,12-16,18H2,(H,35,39)(H,36,37)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2
InChIKeyOWFWROWLSAGPJQ-UHFFFAOYSA-L
XLogP-2.14
TPSA216.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.75
LogP ≤ 5-2.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate?
The IUPAC name of disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate (CID 153311808) is disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate.
What is the SMILES notation for disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate?
The canonical SMILES for disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate is O=C(O)CCCC1C(=O)C2=C(C(OCCCS(=O)(=O)[O-])=CCC2)c2c1c1c(c3cc(OCCCS(=O)(=O)[O-])c4ccccc4c23)CNC1=O.[Na+].[Na+].
What is the InChIKey of disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate?
The InChIKey is OWFWROWLSAGPJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H35NO12S2.2Na/c36-27(37)12-4-10-22-30-31-24(18-35-34(31)39)23-17-26(47-14-6-16-49(43,44)45)19-7-1-2-8-20(19)28(23)32(30)29-21(33(22)38)9-3-11-25(29)46-13-5-15-48(40,41)42;;/h1-2,7-8,11,17,22H,3-6,9-10,12-16,18H2,(H,35,39)(H,36,37)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2.
What are the key properties of disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate?
disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate has a molecular weight of 757.75 g/mol, XLogP of -2.14, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[10-(3-carboxypropyl)-9,13-dioxo-19-(3-sulfonatopropoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,11,16,18,20,22,24-nonaen-4-yl]oxy]propane-1-sulfonate is sourced from PubChem (CID 153311808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).