5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid

C20H28N2O6S2 — CID 146305575

IUPAC5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
SMILESCCN(CC)c1ccc(-c2ccc(N(CC)CC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C20H28N2O6S2/c1-5-21(6-2)15-9-11-17(19(13-15)29(23,24)25)18-12-10-16(22(7-3)8-4)14-20(18)30(26,27)28/h9-14H,5-8H2,1-4H3,(H,23,24,25)(H,26,27,28)
InChIKeyXCAKBTIKUXKYBH-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.54
Rot. Bonds9

About 5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid

5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid (PubChem CID 146305575) has the molecular formula C20H28N2O6S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
PubChem CID146305575
Molecular FormulaC20H28N2O6S2
Molecular Weight456.59 g/mol
Exact Mass456.14
IUPAC Name5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
SMILESCCN(CC)c1ccc(-c2ccc(N(CC)CC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C20H28N2O6S2/c1-5-21(6-2)15-9-11-17(19(13-15)29(23,24)25)18-12-10-16(22(7-3)8-4)14-20(18)30(26,27)28/h9-14H,5-8H2,1-4H3,(H,23,24,25)(H,26,27,28)
InChIKeyXCAKBTIKUXKYBH-UHFFFAOYSA-N
XLogP3.54
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(diethylamino)-2-(pyridin-4-yldiazenyl)benzenesulfonic acid
CID 11739136
5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid
CID 154409585
CID 136683407
CID 136683407
2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
CID 168759811
5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
CID 59561742
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
CID 130357980
4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate
CID 70407721
2-amino-4-(diethylamino)benzenesulfonamide
CID 79460140
1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831943
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
bis(N,N-diethylaniline);sulfuric acid;hydrate
CID 174461445
N,N-diethyl-4-(trifluoromethylsulfonyl)aniline
CID 890760

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid?
The IUPAC name of 5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid (CID 146305575) is 5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid.
What is the SMILES notation for 5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid?
The canonical SMILES for 5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid is CCN(CC)c1ccc(-c2ccc(N(CC)CC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid?
The InChIKey is XCAKBTIKUXKYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S2/c1-5-21(6-2)15-9-11-17(19(13-15)29(23,24)25)18-12-10-16(22(7-3)8-4)14-20(18)30(26,27)28/h9-14H,5-8H2,1-4H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid?
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid has a molecular weight of 456.59 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid is sourced from PubChem (CID 146305575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).