4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate

C27H29FN2O6S2 — CID 4278779

IUPAC4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)F)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C27H29FN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(38(33,34)35)17-26(23)37(28,31)32/h9-17H,5-8H2,1-4H3
InChIKeyOVVHIVNJSALABS-UHFFFAOYSA-N
MW560.67 g/mol
LogP4.43
Rot. Bonds8

About 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate

4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate (PubChem CID 4278779) has the molecular formula C27H29FN2O6S2 and a molecular weight of 560.67 g/mol. Its IUPAC name is 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate.

Molecular Properties

Compound Name4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate
PubChem CID4278779
Molecular FormulaC27H29FN2O6S2
Molecular Weight560.67 g/mol
Exact Mass560.15
IUPAC Name4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)F)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C27H29FN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(38(33,34)35)17-26(23)37(28,31)32/h9-17H,5-8H2,1-4H3
InChIKeyOVVHIVNJSALABS-UHFFFAOYSA-N
XLogP4.43
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate?
The IUPAC name of 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate (CID 4278779) is 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate.
What is the SMILES notation for 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate?
The canonical SMILES for 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)F)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate?
The InChIKey is OVVHIVNJSALABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(38(33,34)35)17-26(23)37(28,31)32/h9-17H,5-8H2,1-4H3.
What are the key properties of 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate?
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate has a molecular weight of 560.67 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-fluorosulfonylbenzenesulfonate is sourced from PubChem (CID 4278779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).