3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid

C18H22N2O6S2 — CID 175969185

IUPAC3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid
SMILESCCCCc1c(N)ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C18H22N2O6S2/c1-2-3-4-15-16(20)10-8-13(18(15)28(24,25)26)6-5-12-7-9-14(19)11-17(12)27(21,22)23/h5-11H,2-4,19-20H2,1H3,(H,21,22,23)(H,24,25,26)
InChIKeyDJYSMXWEJGIYPG-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.86
Rot. Bonds7

About 3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid

3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid (PubChem CID 175969185) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid
PubChem CID175969185
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Name3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid
SMILESCCCCc1c(N)ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C18H22N2O6S2/c1-2-3-4-15-16(20)10-8-13(18(15)28(24,25)26)6-5-12-7-9-14(19)11-17(12)27(21,22)23/h5-11H,2-4,19-20H2,1H3,(H,21,22,23)(H,24,25,26)
InChIKeyDJYSMXWEJGIYPG-UHFFFAOYSA-N
XLogP2.86
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(E)-2-(5-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 159487607
2-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 23755
5-amino-2-[2-(3-aminophenyl)ethenyl]benzenesulfonic acid
CID 172811149
5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride
CID 173433011
5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 3330285
5-amino-2-[2-(4-amino-2-sulfinooxyphenyl)ethenyl]benzenesulfonic acid
CID 59922448
4-amino-2-nitro-3-pentylbenzenesulfonic acid
CID 87789893
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
CID 87740772
CID 87740772
2,5-diaminobenzenesulfonate;pentylazanium
CID 139769798
2-butyl-3-hydroxybenzenesulfonic acid
CID 45254674
5-amino-2-[(Z)-2-[4-amino-2-[bis(2-ethoxyethyl)sulfamoyl]phenyl]ethenyl]-N,N-bis(2-ethoxyethyl)benzenesulfonamide
CID 5380153

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid?
The IUPAC name of 3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid (CID 175969185) is 3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid.
What is the SMILES notation for 3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid?
The canonical SMILES for 3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid is CCCCc1c(N)ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid?
The InChIKey is DJYSMXWEJGIYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-2-3-4-15-16(20)10-8-13(18(15)28(24,25)26)6-5-12-7-9-14(19)11-17(12)27(21,22)23/h5-11H,2-4,19-20H2,1H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid?
3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid has a molecular weight of 426.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid is sourced from PubChem (CID 175969185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).