ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium

C47H62F6N3O2+ — CID 164544002

IUPACethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium
SMILESCCCCCCCC/C=C/CCCCCCCCN(C)C(=O)c1ccccc1-c1c2cc/c(=[N+](/CC)CC(F)(F)F)cc-2oc2cc(N(CC)CC(F)(F)F)ccc12
InChIInChI=1S/C47H62F6N3O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-54(4)45(57)39-26-23-22-25-38(39)44-40-29-27-36(55(6-2)34-46(48,49)50)32-42(40)58-43-33-37(28-30-41(43)44)56(7-3)35-47(51,52)53/h14-15,22-23,25-30,32-33H,5-13,16-21,24,31,34-35H2,1-4H3/q+1/b15-14+
InChIKeyMQLMEVJINBJNLA-CCEZHUSRSA-N
MW815.02 g/mol
LogP13.06
Rot. Bonds23

About ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium

ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium (PubChem CID 164544002) has the molecular formula C47H62F6N3O2+ and a molecular weight of 815.02 g/mol. Its IUPAC name is ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium.

Molecular Properties

Compound Nameethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium
PubChem CID164544002
Molecular FormulaC47H62F6N3O2+
Molecular Weight815.02 g/mol
Exact Mass814.47
IUPAC Nameethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium
SMILESCCCCCCCC/C=C/CCCCCCCCN(C)C(=O)c1ccccc1-c1c2cc/c(=[N+](/CC)CC(F)(F)F)cc-2oc2cc(N(CC)CC(F)(F)F)ccc12
InChIInChI=1S/C47H62F6N3O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-54(4)45(57)39-26-23-22-25-38(39)44-40-29-27-36(55(6-2)34-46(48,49)50)32-42(40)58-43-33-37(28-30-41(43)44)56(7-3)35-47(51,52)53/h14-15,22-23,25-30,32-33H,5-13,16-21,24,31,34-35H2,1-4H3/q+1/b15-14+
InChIKeyMQLMEVJINBJNLA-CCEZHUSRSA-N
XLogP13.06
TPSA39.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.02
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(Z)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium
CID 164544001
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel
CID 164543975
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685
diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
CID 58174024
2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
CID 20760987
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium
CID 157170794
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265

Frequently Asked Questions

What is the IUPAC name of ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium?
The IUPAC name of ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium (CID 164544002) is ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium.
What is the SMILES notation for ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium?
The canonical SMILES for ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium is CCCCCCCC/C=C/CCCCCCCCN(C)C(=O)c1ccccc1-c1c2cc/c(=[N+](/CC)CC(F)(F)F)cc-2oc2cc(N(CC)CC(F)(F)F)ccc12.
What is the InChIKey of ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium?
The InChIKey is MQLMEVJINBJNLA-CCEZHUSRSA-N. The full InChI is InChI=1S/C47H62F6N3O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-54(4)45(57)39-26-23-22-25-38(39)44-40-29-27-36(55(6-2)34-46(48,49)50)32-42(40)58-43-33-37(28-30-41(43)44)56(7-3)35-47(51,52)53/h14-15,22-23,25-30,32-33H,5-13,16-21,24,31,34-35H2,1-4H3/q+1/b15-14+.
What are the key properties of ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium?
ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium has a molecular weight of 815.02 g/mol, XLogP of 13.06, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium is sourced from PubChem (CID 164544002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).