bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)

C107H109F9N22O13 — CID 160733671

IUPACbis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)
SMILESCC1(C)C2=C/C(=[NH+]/CCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21.CC1(C)C2=C/C(=[NH+]/CCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21.CC1(C)C2=C/C(=[NH+]/CCCC(=O)O)C=CC2=Cc2ccc(N)cc21.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C34H35N7O2.C20H22N2O2.C13H14N6O.3C2HF3O2/c2*1-34(2)28-17-25(35)12-10-23(28)16-24-11-13-26(18-29(24)34)37-15-3-4-27(42)14-9-21-5-7-22(8-6-21)19-43-32-30-31(39-20-38-30)40-33(36)41-32;1-20(2)17-11-15(21)7-5-13(17)10-14-6-8-16(12-18(14)20)22-9-3-4-19(23)24;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;3*3-2(4,5)1(6)7/h2*5-8,10-13,16-18,20H,3-4,9,14-15,19,35H2,1-2H3,(H3,36,38,39,40,41);5-8,10-12H,3-4,9,21H2,1-2H3,(H,23,24);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);3*(H,6,7)/b2*37-26+;22-16+;;;;
InChIKeyQNOMZHVYGVJEEF-JNSLQRRDSA-N
MW2082.17 g/mol
LogP8.24
Rot. Bonds28

About bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)

bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate) (PubChem CID 160733671) has the molecular formula C107H109F9N22O13 and a molecular weight of 2082.17 g/mol. Its IUPAC name is bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)
PubChem CID160733671
Molecular FormulaC107H109F9N22O13
Molecular Weight2082.17 g/mol
Exact Mass2080.84
IUPAC Namebis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)
SMILESCC1(C)C2=C/C(=[NH+]/CCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21.CC1(C)C2=C/C(=[NH+]/CCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21.CC1(C)C2=C/C(=[NH+]/CCCC(=O)O)C=CC2=Cc2ccc(N)cc21.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C34H35N7O2.C20H22N2O2.C13H14N6O.3C2HF3O2/c2*1-34(2)28-17-25(35)12-10-23(28)16-24-11-13-26(18-29(24)34)37-15-3-4-27(42)14-9-21-5-7-22(8-6-21)19-43-32-30-31(39-20-38-30)40-33(36)41-32;1-20(2)17-11-15(21)7-5-13(17)10-14-6-8-16(12-18(14)20)22-9-3-4-19(23)24;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;3*3-2(4,5)1(6)7/h2*5-8,10-13,16-18,20H,3-4,9,14-15,19,35H2,1-2H3,(H3,36,38,39,40,41);5-8,10-12H,3-4,9,21H2,1-2H3,(H,23,24);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);3*(H,6,7)/b2*37-26+;22-16+;;;;
InChIKeyQNOMZHVYGVJEEF-JNSLQRRDSA-N
XLogP8.24
TPSA606.95 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002082.17
LogP ≤ 58.24
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate) with MolForge

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Related Compounds

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[7-[[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]-methylamino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;[7-[3-carboxypropyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;bis(2,2,2-trifluoroacetate)
CID 158439460
dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate
CID 160826468
[4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane
CID 176518258
N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide
CID 58107575
N-[2-[2-[2-[2-[[4-[2-(2-amino-7H-purin-6-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide
CID 117766680
4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide
CID 134275916
4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate
CID 157106743
4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)benzoate
CID 157106745
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 157155609
CID 160912515
CID 160912515
(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium
CID 161148608
bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;heptanoic acid;methanamine
CID 162032033

Frequently Asked Questions

What is the IUPAC name of bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)?
The IUPAC name of bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate) (CID 160733671) is bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate).
What is the SMILES notation for bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)?
The canonical SMILES for bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate) is CC1(C)C2=C/C(=[NH+]/CCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21.CC1(C)C2=C/C(=[NH+]/CCCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21.CC1(C)C2=C/C(=[NH+]/CCCC(=O)O)C=CC2=Cc2ccc(N)cc21.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)?
The InChIKey is QNOMZHVYGVJEEF-JNSLQRRDSA-N. The full InChI is InChI=1S/2C34H35N7O2.C20H22N2O2.C13H14N6O.3C2HF3O2/c2*1-34(2)28-17-25(35)12-10-23(28)16-24-11-13-26(18-29(24)34)37-15-3-4-27(42)14-9-21-5-7-22(8-6-21)19-43-32-30-31(39-20-38-30)40-33(36)41-32;1-20(2)17-11-15(21)7-5-13(17)10-14-6-8-16(12-18(14)20)22-9-3-4-19(23)24;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;3*3-2(4,5)1(6)7/h2*5-8,10-13,16-18,20H,3-4,9,14-15,19,35H2,1-2H3,(H3,36,38,39,40,41);5-8,10-12H,3-4,9,21H2,1-2H3,(H,23,24);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);3*(H,6,7)/b2*37-26+;22-16+;;;;.
What are the key properties of bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)?
bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate) has a molecular weight of 2082.17 g/mol, XLogP of 8.24, 28 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 160733671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).