2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid

C30H29NO4S — CID 90273925

IUPAC2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid
SMILESCCc1cccc(CC)c1Nc1ccc2c(c1)OC1=CC(C)C=CC1=C2c1ccccc1S(=O)(=O)O
InChIInChI=1S/C30H29NO4S/c1-4-20-9-8-10-21(5-2)30(20)31-22-14-16-24-27(18-22)35-26-17-19(3)13-15-23(26)29(24)25-11-6-7-12-28(25)36(32,33)34/h6-19,31H,4-5H2,1-3H3,(H,32,33,34)
InChIKeyCZGSUJJVABWVTR-UHFFFAOYSA-N
MW499.63 g/mol
LogP7.09
Rot. Bonds6

About 2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid

2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid (PubChem CID 90273925) has the molecular formula C30H29NO4S and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid
PubChem CID90273925
Molecular FormulaC30H29NO4S
Molecular Weight499.63 g/mol
Exact Mass499.18
IUPAC Name2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid
SMILESCCc1cccc(CC)c1Nc1ccc2c(c1)OC1=CC(C)C=CC1=C2c1ccccc1S(=O)(=O)O
InChIInChI=1S/C30H29NO4S/c1-4-20-9-8-10-21(5-2)30(20)31-22-14-16-24-27(18-22)35-26-17-19(3)13-15-23(26)29(24)25-11-6-7-12-28(25)36(32,33)34/h6-19,31H,4-5H2,1-3H3,(H,32,33,34)
InChIKeyCZGSUJJVABWVTR-UHFFFAOYSA-N
XLogP7.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sulforhodamine G
CID 65196
xanthylium, 3,6-bis[(2,6-dimethylphenyl)amino]-9-(2-sulfophenyl)-, inner salt
CID 21301967
Sulfordamine G (Technical Grade)
CID 23719921
2-(3,6-Bis(ethylamino)-2,7-dimethylxanthylium-9-yl)-5-sulfobenzenesulfonate, sodium salt
CID 131855567
Benzenesulfonic acid, ((6'-((2,4-dimethylphenyl)amino)-1,1-dioxidospiro(3H-2,1-benzoxathiole-3,9'-(9H)xanthen)-3'-yl)amino)dimethyl-, sodium salt (1:1)
CID 174918
Xanthylium, 3-[(2,6-dimethylphenyl)amino]-6-[(2,6-dimethylsulfophenyl)amino]-9-(2-sulfophenyl)-, inner salt, sodium salt (1:1)
CID 92043221
Sodium;4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate
CID 53384278
2,2'-(4-Sulfophenoxy) benzidine
CID 129851653
4-[3-(Ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-disulfonic acid
CID 65197
4-(3,6-Bis(diethylamino)-9H-xanthen-9-yl)benzene-1,3-disulphonic acid
CID 3020898
4-[3-(Ethylamino)-6-ethylazaniumylidene-2,7-dimethylxanthen-9-yl]benzene-1,3-disulfonate
CID 4442137
2-[3-(2,6-Dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid?
The IUPAC name of 2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid (CID 90273925) is 2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid?
The canonical SMILES for 2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid is CCc1cccc(CC)c1Nc1ccc2c(c1)OC1=CC(C)C=CC1=C2c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid?
The InChIKey is CZGSUJJVABWVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4S/c1-4-20-9-8-10-21(5-2)30(20)31-22-14-16-24-27(18-22)35-26-17-19(3)13-15-23(26)29(24)25-11-6-7-12-28(25)36(32,33)34/h6-19,31H,4-5H2,1-3H3,(H,32,33,34).
What are the key properties of 2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid?
2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid has a molecular weight of 499.63 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 90273925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).