[4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide)

C121H153Cl2N14O24S2+ — CID 158628974

About [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide)

[4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide) (PubChem CID 158628974) has the molecular formula C121H153Cl2N14O24S2+ and a molecular weight of 2322.67 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide).

Molecular Properties

• Compound Name: [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide)
• PubChem CID: 158628974
• Molecular Formula: C121H153Cl2N14O24S2+
• Molecular Weight: 2322.67 g/mol
• Exact Mass: 2320.00
• IUPAC Name: [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide)
• SMILES: CC.CCCCN(CCCC(=O)OCC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CCCC)CCCC(=O)OCC)C=C3)C2=O)cc1.CCCN(CCCC(=O)O)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.NCc1ccc(CN)cc1.O=C(Cl)c1cccc(C(=O)Cl)n1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C36H48N2O6.C30H26N6O4.C30H38N2O6.C8H12N2.C8H19N.C7H3Cl2NO2.C2H6.2O3S/c1-5-9-23-37(25-11-13-31(39)43-7-3)29-19-15-27(16-20-29)33-35(41)34(36(33)42)28-17-21-30(22-18-28)38(24-10-6-2)26-12-14-32(40)44-8-4;37-27-23-3-1-4-24(35-23)28(38)32-16-20-9-13-22(14-10-20)18-34-30(40)26-6-2-5-25(36-26)29(39)33-17-21-11-7-19(8-12-21)15-31-27;1-3-17-31(19-5-7-25(33)34)23-13-9-21(10-14-23)27-29(37)28(30(27)38)22-11-15-24(16-12-22)32(18-4-2)20-6-8-26(35)36;9-5-7-1-2-8(6-10)4-3-7;1-6-9(7(2)3)8(4)5;8-6(11)4-2-1-3-5(10-4)7(9)12;1-2;2*1-4(2)3/h15-22H,5-14,23-26H2,1-4H3;1-14H,15-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40);9-16,21,27H,3-8,17-20H2,1-2H3,(H2-,33,34,35,36,37,38);1-4H,5-6,9-10H2;7-8H,6H2,1-5H3;1-3H;1-2H3;;/p+1/b;;31-23-
• InChIKey: HYYJXITUFWWIPC-FUIJEKEQSA-O
• XLogP: 13.50
• TPSA: 568.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 40
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2322.67
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide)?

The IUPAC name of [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide) (CID 158628974) is [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide).

What is the SMILES notation for [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide)?

The canonical SMILES for [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide) is CC.CCCCN(CCCC(=O)OCC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CCCC)CCCC(=O)OCC)C=C3)C2=O)cc1.CCCN(CCCC(=O)O)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.NCc1ccc(CN)cc1.O=C(Cl)c1cccc(C(=O)Cl)n1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide)?

The InChIKey is HYYJXITUFWWIPC-FUIJEKEQSA-O. The full InChI is InChI=1S/C36H48N2O6.C30H26N6O4.C30H38N2O6.C8H12N2.C8H19N.C7H3Cl2NO2.C2H6.2O3S/c1-5-9-23-37(25-11-13-31(39)43-7-3)29-19-15-27(16-20-29)33-35(41)34(36(33)42)28-17-21-30(22-18-28)38(24-10-6-2)26-12-14-32(40)44-8-4;37-27-23-3-1-4-24(35-23)28(38)32-16-20-9-13-22(14-10-20)18-34-30(40)26-6-2-5-25(36-26)29(39)33-17-21-11-7-19(8-12-21)15-31-27;1-3-17-31(19-5-7-25(33)34)23-13-9-21(10-14-23)27-29(37)28(30(27)38)22-11-15-24(16-12-22)32(18-4-2)20-6-8-26(35)36;9-5-7-1-2-8(6-10)4-3-7;1-6-9(7(2)3)8(4)5;8-6(11)4-2-1-3-5(10-4)7(9)12;1-2;2*1-4(2)3/h15-22H,5-14,23-26H2,1-4H3;1-14H,15-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40);9-16,21,27H,3-8,17-20H2,1-2H3,(H2-,33,34,35,36,37,38);1-4H,5-6,9-10H2;7-8H,6H2,1-5H3;1-3H;1-2H3;;/p+1/b;;31-23-;;;;;;.

What are the key properties of [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide)?

[4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide) has a molecular weight of 2322.67 g/mol, XLogP of 13.50, 40 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide) is sourced from PubChem (CID 158628974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).