3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid

C30H32N2O8S2 — CID 101256760

IUPAC3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
SMILESNc1ccc(-c2ccc(-c3ccc(-c4ccc(N)cc4)c(OCCCS(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)cc1
InChIInChI=1S/C30H32N2O8S2/c31-25-9-3-21(4-10-25)27-13-7-23(19-29(27)39-15-1-17-41(33,34)35)24-8-14-28(22-5-11-26(32)12-6-22)30(20-24)40-16-2-18-42(36,37)38/h3-14,19-20H,1-2,15-18,31-32H2,(H,33,34,35)(H,36,37,38)
InChIKeyRIQSCBJJMKAIIO-UHFFFAOYSA-N
MW612.73 g/mol
LogP5.17
Rot. Bonds13

About 3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid

3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid (PubChem CID 101256760) has the molecular formula C30H32N2O8S2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
PubChem CID101256760
Molecular FormulaC30H32N2O8S2
Molecular Weight612.73 g/mol
Exact Mass612.16
IUPAC Name3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
SMILESNc1ccc(-c2ccc(-c3ccc(-c4ccc(N)cc4)c(OCCCS(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)cc1
InChIInChI=1S/C30H32N2O8S2/c31-25-9-3-21(4-10-25)27-13-7-23(19-29(27)39-15-1-17-41(33,34)35)24-8-14-28(22-5-11-26(32)12-6-22)30(20-24)40-16-2-18-42(36,37)38/h3-14,19-20H,1-2,15-18,31-32H2,(H,33,34,35)(H,36,37,38)
InChIKeyRIQSCBJJMKAIIO-UHFFFAOYSA-N
XLogP5.17
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid (CID 101256760) is 3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid is Nc1ccc(-c2ccc(-c3ccc(-c4ccc(N)cc4)c(OCCCS(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is RIQSCBJJMKAIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8S2/c31-25-9-3-21(4-10-25)27-13-7-23(19-29(27)39-15-1-17-41(33,34)35)24-8-14-28(22-5-11-26(32)12-6-22)30(20-24)40-16-2-18-42(36,37)38/h3-14,19-20H,1-2,15-18,31-32H2,(H,33,34,35)(H,36,37,38).
What are the key properties of 3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 612.73 g/mol, XLogP of 5.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 101256760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).