sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate

C35H29N2NaO7S2 — CID 53384278

IUPACsodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate
SMILESCc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[NH+]\c4c(C)cc(S(=O)(=O)[O-])cc4C)cc-3oc2c1.[Na+]
InChIInChI=1S/C35H30N2O7S2.Na/c1-20-8-7-9-21(2)34(20)36-24-12-14-27-30(18-24)44-31-19-25(37-35-22(3)16-26(17-23(35)4)45(38,39)40)13-15-28(31)33(27)29-10-5-6-11-32(29)46(41,42)43;/h5-19,36H,1-4H3,(H,38,39,40)(H,41,42,43);/q;+1/p-1/b37-25+;
InChIKeyVFJTXNQNKLNYDE-XFQLUCEVSA-M
MW676.75 g/mol
LogP2.31
Rot. Bonds6

About sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate

sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate (PubChem CID 53384278) has the molecular formula C35H29N2NaO7S2 and a molecular weight of 676.75 g/mol. Its IUPAC name is sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate
PubChem CID53384278
Molecular FormulaC35H29N2NaO7S2
Molecular Weight676.75 g/mol
Exact Mass676.13
IUPAC Namesodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate
SMILESCc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[NH+]\c4c(C)cc(S(=O)(=O)[O-])cc4C)cc-3oc2c1.[Na+]
InChIInChI=1S/C35H30N2O7S2.Na/c1-20-8-7-9-21(2)34(20)36-24-12-14-27-30(18-24)44-31-19-25(37-35-22(3)16-26(17-23(35)4)45(38,39)40)13-15-28(31)33(27)29-10-5-6-11-32(29)46(41,42)43;/h5-19,36H,1-4H3,(H,38,39,40)(H,41,42,43);/q;+1/p-1/b37-25+;
InChIKeyVFJTXNQNKLNYDE-XFQLUCEVSA-M
XLogP2.31
TPSA153.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.75
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate?
The IUPAC name of sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate (CID 53384278) is sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate.
What is the SMILES notation for sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate?
The canonical SMILES for sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate is Cc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[NH+]\c4c(C)cc(S(=O)(=O)[O-])cc4C)cc-3oc2c1.[Na+].
What is the InChIKey of sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate?
The InChIKey is VFJTXNQNKLNYDE-XFQLUCEVSA-M. The full InChI is InChI=1S/C35H30N2O7S2.Na/c1-20-8-7-9-21(2)34(20)36-24-12-14-27-30(18-24)44-31-19-25(37-35-22(3)16-26(17-23(35)4)45(38,39)40)13-15-28(31)33(27)29-10-5-6-11-32(29)46(41,42)43;/h5-19,36H,1-4H3,(H,38,39,40)(H,41,42,43);/q;+1/p-1/b37-25+;.
What are the key properties of sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate?
sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate has a molecular weight of 676.75 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 53384278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).