1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine

C136H161N27O12S6+10 — CID 160600872

IUPAC1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine
SMILESCN1C(=Cc2cc[n+](CCC[NH+]=C(N)N)cc2)Sc2cc(-c3nc4ccccc4s3)ccc21.COc1cc2c(C=C3Sc4ccccc4N3C)nc(C/[NH+]=C(\C)N)[n+](CCCCCC(=O)ON3C(=O)CCC3=O)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCC/[NH+]=C(\N)CCCC/C(N)=[NH+]\CCCCc3nc(C=C4Sc5ccccc5N4C)c4cc(OC)c(OC)cc4[n+]3C)[n+](C)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CNC3=[NH+]CCC3)[n+](C)c2cc1OC
InChIInChI=1S/C54H66N10O4S2.C32H37N6O6S.C25H25N6S2.C25H28N5O2S/c1-61-41-33-45(67-7)43(65-5)29-35(41)37(31-53-63(3)39-19-9-11-21-47(39)69-53)59-51(61)25-15-17-27-57-49(55)23-13-14-24-50(56)58-28-18-16-26-52-60-38(32-54-64(4)40-20-10-12-22-48(40)70-54)36-30-44(66-6)46(68-8)34-42(36)62(52)2;1-20(33)34-19-28-35-22(17-31-36(2)23-10-7-8-11-27(23)45-31)21-16-25(42-3)26(43-4)18-24(21)37(28)15-9-5-6-12-32(41)44-38-29(39)13-14-30(38)40;1-30-20-8-7-18(24-29-19-5-2-3-6-21(19)33-24)16-22(20)32-23(30)15-17-9-13-31(14-10-17)12-4-11-28-25(26)27;1-29-19-14-21(32-4)20(31-3)12-16(19)17(28-24(29)15-27-23-10-7-11-26-23)13-25-30(2)18-8-5-6-9-22(18)33-25/h9-12,19-22,29-34H,13-18,23-28H2,1-8H3,(H2,55,57)(H2,56,58);7-8,10-11,16-18H,5-6,9,12-15,19H2,1-4H3,(H2,33,34);2-3,5-10,13-16H,4,11-12H2,1H3,(H4,26,27,28);5-6,8-9,12-14H,7,10-11,15H2,1-4H3,(H,26,27)/q+2;3*+1/p+5
InChIKeyREGFWCBMJIBJPH-UHFFFAOYSA-S
MW2558.36 g/mol
LogP12.05
Rot. Bonds44

About 1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine

1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine (PubChem CID 160600872) has the molecular formula C136H161N27O12S6+10 and a molecular weight of 2558.36 g/mol. Its IUPAC name is 1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine.

Molecular Properties

Compound Name1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine
PubChem CID160600872
Molecular FormulaC136H161N27O12S6+10
Molecular Weight2558.36 g/mol
Exact Mass2556.11
IUPAC Name1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine
SMILESCN1C(=Cc2cc[n+](CCC[NH+]=C(N)N)cc2)Sc2cc(-c3nc4ccccc4s3)ccc21.COc1cc2c(C=C3Sc4ccccc4N3C)nc(C/[NH+]=C(\C)N)[n+](CCCCCC(=O)ON3C(=O)CCC3=O)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCC/[NH+]=C(\N)CCCC/C(N)=[NH+]\CCCCc3nc(C=C4Sc5ccccc5N4C)c4cc(OC)c(OC)cc4[n+]3C)[n+](C)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CNC3=[NH+]CCC3)[n+](C)c2cc1OC
InChIInChI=1S/C54H66N10O4S2.C32H37N6O6S.C25H25N6S2.C25H28N5O2S/c1-61-41-33-45(67-7)43(65-5)29-35(41)37(31-53-63(3)39-19-9-11-21-47(39)69-53)59-51(61)25-15-17-27-57-49(55)23-13-14-24-50(56)58-28-18-16-26-52-60-38(32-54-64(4)40-20-10-12-22-48(40)70-54)36-30-44(66-6)46(68-8)34-42(36)62(52)2;1-20(33)34-19-28-35-22(17-31-36(2)23-10-7-8-11-27(23)45-31)21-16-25(42-3)26(43-4)18-24(21)37(28)15-9-5-6-12-32(41)44-38-29(39)13-14-30(38)40;1-30-20-8-7-18(24-29-19-5-2-3-6-21(19)33-24)16-22(20)32-23(30)15-17-9-13-31(14-10-17)12-4-11-28-25(26)27;1-29-19-14-21(32-4)20(31-3)12-16(19)17(28-24(29)15-27-23-10-7-11-26-23)13-25-30(2)18-8-5-6-9-22(18)33-25/h9-12,19-22,29-34H,13-18,23-28H2,1-8H3,(H2,55,57)(H2,56,58);7-8,10-11,16-18H,5-6,9,12-15,19H2,1-4H3,(H2,33,34);2-3,5-10,13-16H,4,11-12H2,1H3,(H4,26,27,28);5-6,8-9,12-14H,7,10-11,15H2,1-4H3,(H,26,27)/q+2;3*+1/p+5
InChIKeyREGFWCBMJIBJPH-UHFFFAOYSA-S
XLogP12.05
TPSA449.55 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds44
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002558.36
LogP ≤ 512.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 158273552
bis(1-aminobutylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;1-aminoethylidene-[9-[4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)pyridin-1-ium-1-yl]-4-oxononyl]azanium;1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;1-aminoethylidene-[9-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-4-oxononyl]azanium;N-[[1-ethyl-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
CID 160363264
bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
CID 161416318
CID 161888750
CID 161888750
2-cyclopentyl-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-ethyl-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-(5-methyl-1,3-thiazol-2-yl)-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-4-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
CID 163861202

Frequently Asked Questions

What is the IUPAC name of 1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine?
The IUPAC name of 1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine (CID 160600872) is 1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine.
What is the SMILES notation for 1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine?
The canonical SMILES for 1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine is CN1C(=Cc2cc[n+](CCC[NH+]=C(N)N)cc2)Sc2cc(-c3nc4ccccc4s3)ccc21.COc1cc2c(C=C3Sc4ccccc4N3C)nc(C/[NH+]=C(\C)N)[n+](CCCCCC(=O)ON3C(=O)CCC3=O)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCC/[NH+]=C(\N)CCCC/C(N)=[NH+]\CCCCc3nc(C=C4Sc5ccccc5N4C)c4cc(OC)c(OC)cc4[n+]3C)[n+](C)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CNC3=[NH+]CCC3)[n+](C)c2cc1OC.
What is the InChIKey of 1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine?
The InChIKey is REGFWCBMJIBJPH-UHFFFAOYSA-S. The full InChI is InChI=1S/C54H66N10O4S2.C32H37N6O6S.C25H25N6S2.C25H28N5O2S/c1-61-41-33-45(67-7)43(65-5)29-35(41)37(31-53-63(3)39-19-9-11-21-47(39)69-53)59-51(61)25-15-17-27-57-49(55)23-13-14-24-50(56)58-28-18-16-26-52-60-38(32-54-64(4)40-20-10-12-22-48(40)70-54)36-30-44(66-6)46(68-8)34-42(36)62(52)2;1-20(33)34-19-28-35-22(17-31-36(2)23-10-7-8-11-27(23)45-31)21-16-25(42-3)26(43-4)18-24(21)37(28)15-9-5-6-12-32(41)44-38-29(39)13-14-30(38)40;1-30-20-8-7-18(24-29-19-5-2-3-6-21(19)33-24)16-22(20)32-23(30)15-17-9-13-31(14-10-17)12-4-11-28-25(26)27;1-29-19-14-21(32-4)20(31-3)12-16(19)17(28-24(29)15-27-23-10-7-11-26-23)13-25-30(2)18-8-5-6-9-22(18)33-25/h9-12,19-22,29-34H,13-18,23-28H2,1-8H3,(H2,55,57)(H2,56,58);7-8,10-11,16-18H,5-6,9,12-15,19H2,1-4H3,(H2,33,34);2-3,5-10,13-16H,4,11-12H2,1H3,(H4,26,27,28);5-6,8-9,12-14H,7,10-11,15H2,1-4H3,(H,26,27)/q+2;3*+1/p+5.
What are the key properties of 1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine?
1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine has a molecular weight of 2558.36 g/mol, XLogP of 12.05, 44 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine is sourced from PubChem (CID 160600872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).