3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid

C39H38N2O7S2 — CID 159590988

IUPAC3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(Cc2ccc3c(c2)Oc2c/c(=C/c4c(C)c(N)c(C)c(S(=O)(=O)O)c4C)ccc2=C3c2ccccc2S(=O)(=O)O)c(C)c1N
InChIInChI=1S/C39H38N2O7S2/c1-20-15-21(2)37(40)22(3)31(20)16-26-11-13-28-33(18-26)48-34-19-27(17-32-23(4)38(41)25(6)39(24(32)5)50(45,46)47)12-14-29(34)36(28)30-9-7-8-10-35(30)49(42,43)44/h7-15,17-19H,16,40-41H2,1-6H3,(H,42,43,44)(H,45,46,47)/b27-17+
InChIKeyLOJKPLOLXTXSSY-WPWMEQJKSA-N
MW710.87 g/mol
LogP5.97
Rot. Bonds6

About 3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid

3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid (PubChem CID 159590988) has the molecular formula C39H38N2O7S2 and a molecular weight of 710.87 g/mol. Its IUPAC name is 3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid
PubChem CID159590988
Molecular FormulaC39H38N2O7S2
Molecular Weight710.87 g/mol
Exact Mass710.21
IUPAC Name3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(Cc2ccc3c(c2)Oc2c/c(=C/c4c(C)c(N)c(C)c(S(=O)(=O)O)c4C)ccc2=C3c2ccccc2S(=O)(=O)O)c(C)c1N
InChIInChI=1S/C39H38N2O7S2/c1-20-15-21(2)37(40)22(3)31(20)16-26-11-13-28-33(18-26)48-34-19-27(17-32-23(4)38(41)25(6)39(24(32)5)50(45,46)47)12-14-29(34)36(28)30-9-7-8-10-35(30)49(42,43)44/h7-15,17-19H,16,40-41H2,1-6H3,(H,42,43,44)(H,45,46,47)/b27-17+
InChIKeyLOJKPLOLXTXSSY-WPWMEQJKSA-N
XLogP5.97
TPSA170.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid
CID 146847452
sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate
CID 148947296
2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid
CID 157278366
2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate
CID 157220894
2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid
CID 159816635
copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 157442322
2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide)
CID 162119764
4-amino-3-methylbenzene-1,2-disulfonic acid
CID 57282558
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium
CID 58445122
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid (CID 159590988) is 3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid is Cc1cc(C)c(Cc2ccc3c(c2)Oc2c/c(=C/c4c(C)c(N)c(C)c(S(=O)(=O)O)c4C)ccc2=C3c2ccccc2S(=O)(=O)O)c(C)c1N.
What is the InChIKey of 3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is LOJKPLOLXTXSSY-WPWMEQJKSA-N. The full InChI is InChI=1S/C39H38N2O7S2/c1-20-15-21(2)37(40)22(3)31(20)16-26-11-13-28-33(18-26)48-34-19-27(17-32-23(4)38(41)25(6)39(24(32)5)50(45,46)47)12-14-29(34)36(28)30-9-7-8-10-35(30)49(42,43)44/h7-15,17-19H,16,40-41H2,1-6H3,(H,42,43,44)(H,45,46,47)/b27-17+.
What are the key properties of 3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid?
3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 710.87 g/mol, XLogP of 5.97, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 159590988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).