[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium

C29H37N4O11S4+ — CID 87584363

IUPAC[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium
SMILESCCN(CCNS(C)(=O)=O)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c3cc/c(=[N+](\CC)CCNS(C)(=O)=O)cc-3oc2c1
InChIInChI=1S/C29H36N4O11S4/c1-5-32(15-13-30-45(3,34)35)20-7-10-23-26(17-20)44-27-18-21(33(6-2)16-14-31-46(4,36)37)8-11-24(27)29(23)25-12-9-22(47(38,39)40)19-28(25)48(41,42)43/h7-12,17-19,30-31H,5-6,13-16H2,1-4H3,(H-,38,39,40,41,42,43)/p+1
InChIKeyVKFLRGYLSKUPSW-UHFFFAOYSA-O
MW745.90 g/mol
LogP1.41
Rot. Bonds14

About [9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium

[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium (PubChem CID 87584363) has the molecular formula C29H37N4O11S4+ and a molecular weight of 745.90 g/mol. Its IUPAC name is [9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium.

Molecular Properties

Compound Name[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium
PubChem CID87584363
Molecular FormulaC29H37N4O11S4+
Molecular Weight745.90 g/mol
Exact Mass745.13
IUPAC Name[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium
SMILESCCN(CCNS(C)(=O)=O)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c3cc/c(=[N+](\CC)CCNS(C)(=O)=O)cc-3oc2c1
InChIInChI=1S/C29H36N4O11S4/c1-5-32(15-13-30-45(3,34)35)20-7-10-23-26(17-20)44-27-18-21(33(6-2)16-14-31-46(4,36)37)8-11-24(27)29(23)25-12-9-22(47(38,39)40)19-28(25)48(41,42)43/h7-12,17-19,30-31H,5-6,13-16H2,1-4H3,(H-,38,39,40,41,42,43)/p+1
InChIKeyVKFLRGYLSKUPSW-UHFFFAOYSA-O
XLogP1.41
TPSA220.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.90
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium?
The IUPAC name of [9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium (CID 87584363) is [9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium.
What is the SMILES notation for [9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium?
The canonical SMILES for [9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium is CCN(CCNS(C)(=O)=O)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c3cc/c(=[N+](\CC)CCNS(C)(=O)=O)cc-3oc2c1.
What is the InChIKey of [9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium?
The InChIKey is VKFLRGYLSKUPSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36N4O11S4/c1-5-32(15-13-30-45(3,34)35)20-7-10-23-26(17-20)44-27-18-21(33(6-2)16-14-31-46(4,36)37)8-11-24(27)29(23)25-12-9-22(47(38,39)40)19-28(25)48(41,42)43/h7-12,17-19,30-31H,5-6,13-16H2,1-4H3,(H-,38,39,40,41,42,43)/p+1.
What are the key properties of [9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium?
[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium has a molecular weight of 745.90 g/mol, XLogP of 1.41, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium is sourced from PubChem (CID 87584363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).