[4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride

C114H147Cl2N11O26S7 — CID 158041116

About [4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride

[4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride (PubChem CID 158041116) has the molecular formula C114H147Cl2N11O26S7 and a molecular weight of 2382.86 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride.

Molecular Properties

• Compound Name: [4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride
• PubChem CID: 158041116
• Molecular Formula: C114H147Cl2N11O26S7
• Molecular Weight: 2382.86 g/mol
• Exact Mass: 2379.79
• IUPAC Name: [4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride
• SMILES: C.C.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.NCc1ccc(CN)cc1.O=C(Cl)c1ccc(C(=O)Cl)s1.O=C1NCc2ccc(cc2)CNC(=O)c2ccc(s2)C(=O)NCc2ccc(cc2)CNC(=O)c2ccc1s2.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C33H44N2O7S.C29H38N2O4.C28H24N4O4S2.C8H12N2.C8H19N.C6H2Cl2O2S.2CH4.3O3S/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;33-25-21-9-10-23(37-21)27(35)31-15-19-5-7-20(8-6-19)16-32-28(36)24-12-11-22(38-24)26(34)30-14-18-2-1-17(3-4-18)13-29-25;9-5-7-1-2-8(6-10)4-3-7;1-6-9(7(2)3)8(4)5;7-5(9)3-1-2-4(11-3)6(8)10;;;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);1-12H,13-16H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36);1-4H,5-6,9-10H2;7-8H,6H2,1-5H3;1-2H;2*1H4;;;/b;31-24-
• InChIKey: FIJBFMUOQWJKDZ-JAFXZEBOSA-N
• XLogP: 13.88
• TPSA: 574.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2382.86
LogP ≤ 5	13.88
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': '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;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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride?

The IUPAC name of [4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride (CID 158041116) is [4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride.

What is the SMILES notation for [4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride?

The canonical SMILES for [4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride is C.C.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.NCc1ccc(CN)cc1.O=C(Cl)c1ccc(C(=O)Cl)s1.O=C1NCc2ccc(cc2)CNC(=O)c2ccc(s2)C(=O)NCc2ccc(cc2)CNC(=O)c2ccc1s2.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of [4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride?

The InChIKey is FIJBFMUOQWJKDZ-JAFXZEBOSA-N. The full InChI is InChI=1S/C33H44N2O7S.C29H38N2O4.C28H24N4O4S2.C8H12N2.C8H19N.C6H2Cl2O2S.2CH4.3O3S/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;33-25-21-9-10-23(37-21)27(35)31-15-19-5-7-20(8-6-19)16-32-28(36)24-12-11-22(38-24)26(34)30-14-18-2-1-17(3-4-18)13-29-25;9-5-7-1-2-8(6-10)4-3-7;1-6-9(7(2)3)8(4)5;7-5(9)3-1-2-4(11-3)6(8)10;;;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);1-12H,13-16H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36);1-4H,5-6,9-10H2;7-8H,6H2,1-5H3;1-2H;2*1H4;;;/b;31-24-;;;;;;;;;.

What are the key properties of [4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride?

[4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride has a molecular weight of 2382.86 g/mol, XLogP of 13.88, 37 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)phenyl]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;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride is sourced from PubChem (CID 158041116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).