3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C34H48I2O22S4 — CID 88558756

IUPAC3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCCOc1c(I)c(OCCCS(=O)(=O)O)c(C(=O)OC)c(OCCCS(=O)(=O)O)c1-c1c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCC
InChIInChI=1S/C34H48I2O22S4/c1-5-11-53-27-21(30(56-14-8-18-60(42,43)44)26(36)31(23(27)33(37)51-3)57-15-9-19-61(45,46)47)22-28(55-13-7-17-59(39,40)41)24(34(38)52-4)32(25(35)29(22)54-12-6-2)58-16-10-20-62(48,49)50/h5-20H2,1-4H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyDEBROODMSRGULM-UHFFFAOYSA-N
MW1190.81 g/mol
LogP4.34
Rot. Bonds29

About 3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 88558756) has the molecular formula C34H48I2O22S4 and a molecular weight of 1190.81 g/mol. Its IUPAC name is 3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID88558756
Molecular FormulaC34H48I2O22S4
Molecular Weight1190.81 g/mol
Exact Mass1189.96
IUPAC Name3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCCOc1c(I)c(OCCCS(=O)(=O)O)c(C(=O)OC)c(OCCCS(=O)(=O)O)c1-c1c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCC
InChIInChI=1S/C34H48I2O22S4/c1-5-11-53-27-21(30(56-14-8-18-60(42,43)44)26(36)31(23(27)33(37)51-3)57-15-9-19-61(45,46)47)22-28(55-13-7-17-59(39,40)41)24(34(38)52-4)32(25(35)29(22)54-12-6-2)58-16-10-20-62(48,49)50/h5-20H2,1-4H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyDEBROODMSRGULM-UHFFFAOYSA-N
XLogP4.34
TPSA325.46 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.81
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 88558756) is 3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCCOc1c(I)c(OCCCS(=O)(=O)O)c(C(=O)OC)c(OCCCS(=O)(=O)O)c1-c1c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCC.
What is the InChIKey of 3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is DEBROODMSRGULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48I2O22S4/c1-5-11-53-27-21(30(56-14-8-18-60(42,43)44)26(36)31(23(27)33(37)51-3)57-15-9-19-61(45,46)47)22-28(55-13-7-17-59(39,40)41)24(34(38)52-4)32(25(35)29(22)54-12-6-2)58-16-10-20-62(48,49)50/h5-20H2,1-4H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50).
What are the key properties of 3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 1190.81 g/mol, XLogP of 4.34, 29 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-iodo-2-[5-iodo-3-methoxycarbonyl-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88558756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).