4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid

C20H28N2O6S2 — CID 101366071

IUPAC4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid
SMILESNc1ccc(-c2ccc(N)c(CCCCS(=O)(=O)O)c2)cc1CCCCS(=O)(=O)O
InChIInChI=1S/C20H28N2O6S2/c21-19-9-7-15(13-17(19)5-1-3-11-29(23,24)25)16-8-10-20(22)18(14-16)6-2-4-12-30(26,27)28/h7-10,13-14H,1-6,11-12,21-22H2,(H,23,24,25)(H,26,27,28)
InChIKeyIQTVPSJXWJSIEI-UHFFFAOYSA-N
MW456.59 g/mol
LogP2.94
Rot. Bonds11

About 4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid

4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid (PubChem CID 101366071) has the molecular formula C20H28N2O6S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid
PubChem CID101366071
Molecular FormulaC20H28N2O6S2
Molecular Weight456.59 g/mol
Exact Mass456.14
IUPAC Name4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid
SMILESNc1ccc(-c2ccc(N)c(CCCCS(=O)(=O)O)c2)cc1CCCCS(=O)(=O)O
InChIInChI=1S/C20H28N2O6S2/c21-19-9-7-15(13-17(19)5-1-3-11-29(23,24)25)16-8-10-20(22)18(14-16)6-2-4-12-30(26,27)28/h7-10,13-14H,1-6,11-12,21-22H2,(H,23,24,25)(H,26,27,28)
InChIKeyIQTVPSJXWJSIEI-UHFFFAOYSA-N
XLogP2.94
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid
CID 18324633
4-(4-aminophenyl)butane-1-sulfonic acid
CID 87801899
4-(4-aminophenyl)-2-pentylaniline
CID 66665137
2-(12-sulfododecyl)benzenesulfonic acid
CID 170699177
bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate
CID 174861024
3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid
CID 166506499
4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid
CID 121369337
10-phenyldecane-1-sulfonic acid
CID 58984189
3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256759
3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256760
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438
3-(2-sulfamoylphenyl)propane-1-sulfonic acid
CID 173385405

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid (CID 101366071) is 4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid is Nc1ccc(-c2ccc(N)c(CCCCS(=O)(=O)O)c2)cc1CCCCS(=O)(=O)O.
What is the InChIKey of 4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid?
The InChIKey is IQTVPSJXWJSIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S2/c21-19-9-7-15(13-17(19)5-1-3-11-29(23,24)25)16-8-10-20(22)18(14-16)6-2-4-12-30(26,27)28/h7-10,13-14H,1-6,11-12,21-22H2,(H,23,24,25)(H,26,27,28).
What are the key properties of 4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid?
4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid has a molecular weight of 456.59 g/mol, XLogP of 2.94, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[4-amino-3-(4-sulfobutyl)phenyl]phenyl]butane-1-sulfonic acid is sourced from PubChem (CID 101366071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).