4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide

C84H128N28O8S4 — CID 158819107

About 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide

4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (PubChem CID 158819107) has the molecular formula C84H128N28O8S4 and a molecular weight of 1786.40 g/mol. Its IUPAC name is 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
• PubChem CID: 158819107
• Molecular Formula: C84H128N28O8S4
• Molecular Weight: 1786.40 g/mol
• Exact Mass: 1784.94
• IUPAC Name: 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
• SMILES: CC(C)(C)c1cc(N=C(N)N)c(SCCN)c(NC(=O)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(N=C(N)N)c3SCCN)c(OCCN)cc2OCCN)c1.CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN=C(N)N)c2)c1
• InChI: InChI=1S/C46H70N16O4S2.C38H58N12O4S2/c1-45(2,3)29-23-31(59-35(63)14-7-9-16-55-41(47)48)37(67-20-18-57-43(51)52)33(25-29)61-39(65)27-12-11-13-28(22-27)40(66)62-34-26-30(46(4,5)6)24-32(38(34)68-21-19-58-44(53)54)60-36(64)15-8-10-17-56-42(49)50;1-37(2,3)21-15-25(31(55-13-9-41)27(17-21)49-35(43)44)47-33(51)23-19-24(30(54-12-8-40)20-29(23)53-11-7-39)34(52)48-26-16-22(38(4,5)6)18-28(50-36(45)46)32(26)56-14-10-42/h11-13,22-26H,7-10,14-21H2,1-6H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58);15-20H,7-14,39-42H2,1-6H3,(H,47,51)(H,48,52)(H4,43,44,49)(H4,45,46,50)
• InChIKey: IVQHMLGZJYVHHQ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 683.54 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.40
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (CID 158819107) is 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(N=C(N)N)c(SCCN)c(NC(=O)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(N=C(N)N)c3SCCN)c(OCCN)cc2OCCN)c1.CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN=C(N)N)c2)c1.

What is the InChIKey of 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?

The InChIKey is IVQHMLGZJYVHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70N16O4S2.C38H58N12O4S2/c1-45(2,3)29-23-31(59-35(63)14-7-9-16-55-41(47)48)37(67-20-18-57-43(51)52)33(25-29)61-39(65)27-12-11-13-28(22-27)40(66)62-34-26-30(46(4,5)6)24-32(38(34)68-21-19-58-44(53)54)60-36(64)15-8-10-17-56-42(49)50;1-37(2,3)21-15-25(31(55-13-9-41)27(17-21)49-35(43)44)47-33(51)23-19-24(30(54-12-8-40)20-29(23)53-11-7-39)34(52)48-26-16-22(38(4,5)6)18-28(50-36(45)46)32(26)56-14-10-42/h11-13,22-26H,7-10,14-21H2,1-6H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58);15-20H,7-14,39-42H2,1-6H3,(H,47,51)(H,48,52)(H4,43,44,49)(H4,45,46,50).

What are the key properties of 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?

4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 1786.40 g/mol, XLogP of 7.65, 42 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 158819107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).