3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid

C38H52N2O22S4 — CID 88558724

IUPAC3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid
SMILESCCCOc1c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c(OCCCS(=O)(=O)O)c1-c1c(OCCCS(=O)(=O)O)c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c1OCCC
InChIInChI=1S/C38H52N2O22S4/c1-3-15-57-31-25(11-5-13-39)33(60-18-8-22-64(48,49)50)30(38(43)44)36(62-20-10-24-66(54,55)56)27(31)28-32(59-17-7-21-63(45,46)47)26(12-6-14-40)34(61-19-9-23-65(51,52)53)29(37(41)42)35(28)58-16-4-2/h3-4,7-10,13-24,39-40H2,1-2H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyKFAJSWLUQANYMD-UHFFFAOYSA-N
MW1017.09 g/mol
LogP1.57
Rot. Bonds29

About 3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid

3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid (PubChem CID 88558724) has the molecular formula C38H52N2O22S4 and a molecular weight of 1017.09 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid
PubChem CID88558724
Molecular FormulaC38H52N2O22S4
Molecular Weight1017.09 g/mol
Exact Mass1016.19
IUPAC Name3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid
SMILESCCCOc1c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c(OCCCS(=O)(=O)O)c1-c1c(OCCCS(=O)(=O)O)c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c1OCCC
InChIInChI=1S/C38H52N2O22S4/c1-3-15-57-31-25(11-5-13-39)33(60-18-8-22-64(48,49)50)30(38(43)44)36(62-20-10-24-66(54,55)56)27(31)28-32(59-17-7-21-63(45,46)47)26(12-6-14-40)34(61-19-9-23-65(51,52)53)29(37(41)42)35(28)58-16-4-2/h3-4,7-10,13-24,39-40H2,1-2H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyKFAJSWLUQANYMD-UHFFFAOYSA-N
XLogP1.57
TPSA399.50 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.09
LogP ≤ 51.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid (CID 88558724) is 3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid is CCCOc1c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c(OCCCS(=O)(=O)O)c1-c1c(OCCCS(=O)(=O)O)c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c1OCCC.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid?
The InChIKey is KFAJSWLUQANYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O22S4/c1-3-15-57-31-25(11-5-13-39)33(60-18-8-22-64(48,49)50)30(38(43)44)36(62-20-10-24-66(54,55)56)27(31)28-32(59-17-7-21-63(45,46)47)26(12-6-14-40)34(61-19-9-23-65(51,52)53)29(37(41)42)35(28)58-16-4-2/h3-4,7-10,13-24,39-40H2,1-2H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56).
What are the key properties of 3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid?
3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid has a molecular weight of 1017.09 g/mol, XLogP of 1.57, 29 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-5-[5-(3-aminoprop-1-ynyl)-3-carboxy-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid is sourced from PubChem (CID 88558724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).