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

C38H52N2O28S6 — CID 88563603

IUPAC3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid
SMILESNCC#Cc1c(OCCCS(=O)(=O)O)c(C(=O)O)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O
InChIInChI=1S/C38H52N2O28S6/c39-11-1-9-25-31(63-13-3-19-69(45,46)47)27(35(67-17-7-23-73(57,58)59)29(37(41)42)33(25)65-15-5-21-71(51,52)53)28-32(64-14-4-20-70(48,49)50)26(10-2-12-40)34(66-16-6-22-72(54,55)56)30(38(43)44)36(28)68-18-8-24-74(60,61)62/h3-8,11-24,39-40H2,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKeyNURBCOUUVZLAMP-UHFFFAOYSA-N
MW1177.22 g/mol
LogP-0.69
Rot. Bonds33

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

3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid (PubChem CID 88563603) has the molecular formula C38H52N2O28S6 and a molecular weight of 1177.22 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid
PubChem CID88563603
Molecular FormulaC38H52N2O28S6
Molecular Weight1177.22 g/mol
Exact Mass1176.10
IUPAC Name3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid
SMILESNCC#Cc1c(OCCCS(=O)(=O)O)c(C(=O)O)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O
InChIInChI=1S/C38H52N2O28S6/c39-11-1-9-25-31(63-13-3-19-69(45,46)47)27(35(67-17-7-23-73(57,58)59)29(37(41)42)33(25)65-15-5-21-71(51,52)53)28-32(64-14-4-20-70(48,49)50)26(10-2-12-40)34(66-16-6-22-72(54,55)56)30(38(43)44)36(28)68-18-8-24-74(60,61)62/h3-8,11-24,39-40H2,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKeyNURBCOUUVZLAMP-UHFFFAOYSA-N
XLogP-0.69
TPSA508.24 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.22
LogP ≤ 5-0.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

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'}

Analyze 3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid (CID 88563603) is 3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid is NCC#Cc1c(OCCCS(=O)(=O)O)c(C(=O)O)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid?
The InChIKey is NURBCOUUVZLAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O28S6/c39-11-1-9-25-31(63-13-3-19-69(45,46)47)27(35(67-17-7-23-73(57,58)59)29(37(41)42)33(25)65-15-5-21-71(51,52)53)28-32(64-14-4-20-70(48,49)50)26(10-2-12-40)34(66-16-6-22-72(54,55)56)30(38(43)44)36(28)68-18-8-24-74(60,61)62/h3-8,11-24,39-40H2,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62).
What are the key properties of 3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid?
3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid has a molecular weight of 1177.22 g/mol, XLogP of -0.69, 33 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-5-[3-(3-aminoprop-1-ynyl)-5-carboxy-2,4,6-tris(3-sulfopropoxy)phenyl]-2,4,6-tris(3-sulfopropoxy)benzoic acid is sourced from PubChem (CID 88563603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).