[4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide)

C114H135Cl14N11O29S4 — CID 159120514

About [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide)

[4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide) (PubChem CID 159120514) has the molecular formula C114H135Cl14N11O29S4 and a molecular weight of 2747.99 g/mol. Its IUPAC name is [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide).

Molecular Properties

• Compound Name: [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide)
• PubChem CID: 159120514
• Molecular Formula: C114H135Cl14N11O29S4
• Molecular Weight: 2747.99 g/mol
• Exact Mass: 2739.39
• IUPAC Name: [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide)
• SMILES: CC.CCCCN(CCCS(=O)(=O)[O-])c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CCCC)CCCC(=O)OCC)C=C3)C2=O)cc1.CCCN(CCC)c1ccc(C2=C([O-])C(C3C=CC(=[N+](CCC)CCCC(=O)O)C=C3)C2=O)cc1.CC[NH+](C(C)C)C(C)C.NCc1c(Cl)c(Cl)c(CN)c(Cl)c1Cl.O=C(Cl)c1ccc(C(=O)Cl)o1.O=C1NCC2=C(Cl)C(Cl)=C(CNC(=O)c3ccc(o3)C(=O)NCc3c(Cl)c(Cl)c(c(Cl)c3Cl)CNC(=O)c3ccc1o3)[C@H](Cl)[C@@H]2Cl.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C33H44N2O7S.C29H38N2O4.C28H18Cl8N4O6.C8H8Cl4N2.C8H19N.C6H2Cl2O3.C2H6.3O3S/c1-4-7-20-34(22-9-11-29(36)42-6-3)27-16-12-25(13-17-27)30-32(37)31(33(30)38)26-14-18-28(19-15-26)35(21-8-5-2)23-10-24-43(39,40)41;1-4-17-30(18-5-2)23-13-9-21(10-14-23)26-28(34)27(29(26)35)22-11-15-24(16-12-22)31(19-6-3)20-7-8-25(32)33;29-17-9-5-37-25(41)13-1-2-14(45-13)26(42)38-6-10-19(31)23(35)12(24(36)20(10)32)8-40-28(44)16-4-3-15(46-16)27(43)39-7-11(21(17)33)22(34)18(9)30;9-5-3(1-13)6(10)8(12)4(2-14)7(5)11;1-6-9(7(2)3)8(4)5;7-5(9)3-1-2-4(11-3)6(8)10;1-2;3*1-4(2)3/h12-19H,4-11,20-24H2,1-3H3,(H-,37,38,39,40,41);9-16,22,27H,4-8,17-20H2,1-3H3,(H-,32,33,34,35);1-4,17,21H,5-8H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44);1-2,13-14H2;7-8H,6H2,1-5H3;1-2H;1-2H3;;;/b;31-24-;;;;;;;;/t;;17-,21+
• InChIKey: KFQHJNMLUPUGLO-KUESXPNGSA-N
• XLogP: 18.97
• TPSA: 613.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2747.99
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide)?

The IUPAC name of [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide) (CID 159120514) is [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide).

What is the SMILES notation for [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide)?

The canonical SMILES for [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide) is CC.CCCCN(CCCS(=O)(=O)[O-])c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CCCC)CCCC(=O)OCC)C=C3)C2=O)cc1.CCCN(CCC)c1ccc(C2=C([O-])C(C3C=CC(=[N+](CCC)CCCC(=O)O)C=C3)C2=O)cc1.CC[NH+](C(C)C)C(C)C.NCc1c(Cl)c(Cl)c(CN)c(Cl)c1Cl.O=C(Cl)c1ccc(C(=O)Cl)o1.O=C1NCC2=C(Cl)C(Cl)=C(CNC(=O)c3ccc(o3)C(=O)NCc3c(Cl)c(Cl)c(c(Cl)c3Cl)CNC(=O)c3ccc1o3)[C@H](Cl)[C@@H]2Cl.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide)?

The InChIKey is KFQHJNMLUPUGLO-KUESXPNGSA-N. The full InChI is InChI=1S/C33H44N2O7S.C29H38N2O4.C28H18Cl8N4O6.C8H8Cl4N2.C8H19N.C6H2Cl2O3.C2H6.3O3S/c1-4-7-20-34(22-9-11-29(36)42-6-3)27-16-12-25(13-17-27)30-32(37)31(33(30)38)26-14-18-28(19-15-26)35(21-8-5-2)23-10-24-43(39,40)41;1-4-17-30(18-5-2)23-13-9-21(10-14-23)26-28(34)27(29(26)35)22-11-15-24(16-12-22)31(19-6-3)20-7-8-25(32)33;29-17-9-5-37-25(41)13-1-2-14(45-13)26(42)38-6-10-19(31)23(35)12(24(36)20(10)32)8-40-28(44)16-4-3-15(46-16)27(43)39-7-11(21(17)33)22(34)18(9)30;9-5-3(1-13)6(10)8(12)4(2-14)7(5)11;1-6-9(7(2)3)8(4)5;7-5(9)3-1-2-4(11-3)6(8)10;1-2;3*1-4(2)3/h12-19H,4-11,20-24H2,1-3H3,(H-,37,38,39,40,41);9-16,22,27H,4-8,17-20H2,1-3H3,(H-,32,33,34,35);1-4,17,21H,5-8H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44);1-2,13-14H2;7-8H,6H2,1-5H3;1-2H;1-2H3;;;/b;31-24-;;;;;;;;/t;;17-,21+;;;;;;;.

What are the key properties of [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide)?

[4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide) has a molecular weight of 2747.99 g/mol, XLogP of 18.97, 37 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide) is sourced from PubChem (CID 159120514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).