acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate

C41H46F6N6O7 — CID 91225543

IUPACacetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
SMILESCC(=O)O.CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCN)c-2cc1C.CN(C)c1cc[n+](C(=O)C(F)(F)F)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H32N4O2.C9H10F3N2O.C2HF3O2.C2H4O2/c1-5-30-23-15-25-21(13-17(23)3)27(19-9-7-8-10-20(19)28(33)32-12-11-29)22-14-18(4)24(31-6-2)16-26(22)34-25;1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12;3-2(4,5)1(6)7;1-2(3)4/h7-10,13-16,30H,5-6,11-12,29H2,1-4H3,(H,32,33);3-6H,1-2H3;(H,6,7);1H3,(H,3,4)/q;+1;;/p-1/b31-24+;;;
InChIKeyVERRXMIWVSOBNE-WDYDTJNOSA-M
MW848.84 g/mol
LogP5.49
Rot. Bonds8

About acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate

acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate (PubChem CID 91225543) has the molecular formula C41H46F6N6O7 and a molecular weight of 848.84 g/mol. Its IUPAC name is acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
PubChem CID91225543
Molecular FormulaC41H46F6N6O7
Molecular Weight848.84 g/mol
Exact Mass848.33
IUPAC Nameacetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
SMILESCC(=O)O.CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCN)c-2cc1C.CN(C)c1cc[n+](C(=O)C(F)(F)F)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H32N4O2.C9H10F3N2O.C2HF3O2.C2H4O2/c1-5-30-23-15-25-21(13-17(23)3)27(19-9-7-8-10-20(19)28(33)32-12-11-29)22-14-18(4)24(31-6-2)16-26(22)34-25;1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12;3-2(4,5)1(6)7;1-2(3)4/h7-10,13-16,30H,5-6,11-12,29H2,1-4H3,(H,32,33);3-6H,1-2H3;(H,6,7);1H3,(H,3,4)/q;+1;;/p-1/b31-24+;;;
InChIKeyVERRXMIWVSOBNE-WDYDTJNOSA-M
XLogP5.49
TPSA194.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.84
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate (CID 91225543) is acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate is CC(=O)O.CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCN)c-2cc1C.CN(C)c1cc[n+](C(=O)C(F)(F)F)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The InChIKey is VERRXMIWVSOBNE-WDYDTJNOSA-M. The full InChI is InChI=1S/C28H32N4O2.C9H10F3N2O.C2HF3O2.C2H4O2/c1-5-30-23-15-25-21(13-17(23)3)27(19-9-7-8-10-20(19)28(33)32-12-11-29)22-14-18(4)24(31-6-2)16-26(22)34-25;1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12;3-2(4,5)1(6)7;1-2(3)4/h7-10,13-16,30H,5-6,11-12,29H2,1-4H3,(H,32,33);3-6H,1-2H3;(H,6,7);1H3,(H,3,4)/q;+1;;/p-1/b31-24+;;;.
What are the key properties of acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate has a molecular weight of 848.84 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-(2-aminoethyl)-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 91225543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).