4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid

C25H28N2O7S2 — CID 121388972

IUPAC4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid
SMILESCCN(C)c1ccc2c(c1)OC1=CC(C)(N(C)C)C=CC1=C2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C25H28N2O7S2/c1-6-27(5)16-7-9-18-21(13-16)34-22-15-25(2,26(3)4)12-11-19(22)24(18)20-10-8-17(35(28,29)30)14-23(20)36(31,32)33/h7-15H,6H2,1-5H3,(H,28,29,30)(H,31,32,33)
InChIKeyAJDYRIPHSIKYNG-UHFFFAOYSA-N
MW532.64 g/mol
LogP3.60
Rot. Bonds6

About 4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid

4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid (PubChem CID 121388972) has the molecular formula C25H28N2O7S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid
PubChem CID121388972
Molecular FormulaC25H28N2O7S2
Molecular Weight532.64 g/mol
Exact Mass532.13
IUPAC Name4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid
SMILESCCN(C)c1ccc2c(c1)OC1=CC(C)(N(C)C)C=CC1=C2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C25H28N2O7S2/c1-6-27(5)16-7-9-18-21(13-16)34-22-15-25(2,26(3)4)12-11-19(22)24(18)20-10-8-17(35(28,29)30)14-23(20)36(31,32)33/h7-15H,6H2,1-5H3,(H,28,29,30)(H,31,32,33)
InChIKeyAJDYRIPHSIKYNG-UHFFFAOYSA-N
XLogP3.60
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
CID 59561742
ethyl 4-[4-[3,6-bis[bis(prop-2-enyl)amino]-3-methylxanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate
CID 118328477
4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
CID 20750820
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575
sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium
CID 158791063
2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90253621
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
CID 121360594
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
CID 130357980
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid
CID 118263539
5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid
CID 154409585
4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid
CID 121357227

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid (CID 121388972) is 4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid is CCN(C)c1ccc2c(c1)OC1=CC(C)(N(C)C)C=CC1=C2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid?
The InChIKey is AJDYRIPHSIKYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S2/c1-6-27(5)16-7-9-18-21(13-16)34-22-15-25(2,26(3)4)12-11-19(22)24(18)20-10-8-17(35(28,29)30)14-23(20)36(31,32)33/h7-15H,6H2,1-5H3,(H,28,29,30)(H,31,32,33).
What are the key properties of 4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid?
4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid has a molecular weight of 532.64 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 121388972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).