1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide

C34H48N10O2S2 — CID 11456725

IUPAC1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(N)c(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(N)c3SCCN=C(N)N)c2)c1
InChIInChI=1S/C34H48N10O2S2/c1-33(2,3)21-15-23(35)27(47-12-10-41-31(37)38)25(17-21)43-29(45)19-8-7-9-20(14-19)30(46)44-26-18-22(34(4,5)6)16-24(36)28(26)48-13-11-42-32(39)40/h7-9,14-18H,10-13,35-36H2,1-6H3,(H,43,45)(H,44,46)(H4,37,38,41)(H4,39,40,42)
InChIKeyFEOFZGATMGEYKI-UHFFFAOYSA-N
MW692.96 g/mol
LogP4.68
Rot. Bonds12

About 1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 11456725) has the molecular formula C34H48N10O2S2 and a molecular weight of 692.96 g/mol. Its IUPAC name is 1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID11456725
Molecular FormulaC34H48N10O2S2
Molecular Weight692.96 g/mol
Exact Mass692.34
IUPAC Name1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(N)c(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(N)c3SCCN=C(N)N)c2)c1
InChIInChI=1S/C34H48N10O2S2/c1-33(2,3)21-15-23(35)27(47-12-10-41-31(37)38)25(17-21)43-29(45)19-8-7-9-20(14-19)30(46)44-26-18-22(34(4,5)6)16-24(36)28(26)48-13-11-42-32(39)40/h7-9,14-18H,10-13,35-36H2,1-6H3,(H,43,45)(H,44,46)(H4,37,38,41)(H4,39,40,42)
InChIKeyFEOFZGATMGEYKI-UHFFFAOYSA-N
XLogP4.68
TPSA239.04 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.96
LogP ≤ 54.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide (CID 11456725) is 1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(N)c(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(N)c3SCCN=C(N)N)c2)c1.
What is the InChIKey of 1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is FEOFZGATMGEYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N10O2S2/c1-33(2,3)21-15-23(35)27(47-12-10-41-31(37)38)25(17-21)43-29(45)19-8-7-9-20(14-19)30(46)44-26-18-22(34(4,5)6)16-24(36)28(26)48-13-11-42-32(39)40/h7-9,14-18H,10-13,35-36H2,1-6H3,(H,43,45)(H,44,46)(H4,37,38,41)(H4,39,40,42).
What are the key properties of 1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 692.96 g/mol, XLogP of 4.68, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11456725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).