N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine

C30H30N4O4S2 — CID 14297043

About N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine

N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine (PubChem CID 14297043) has the molecular formula C30H30N4O4S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine.

Molecular Properties

• Compound Name: N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine
• PubChem CID: 14297043
• Molecular Formula: C30H30N4O4S2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.17
• IUPAC Name: N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine
• SMILES: COc1cc(C/N=C/c2ccncc2)c(SSc2cc(OC)c(OC)cc2C/N=C/c2ccncc2)cc1OC
• InChI: InChI=1S/C30H30N4O4S2/c1-35-25-13-23(19-33-17-21-5-9-31-10-6-21)29(15-27(25)37-3)39-40-30-16-28(38-4)26(36-2)14-24(30)20-34-18-22-7-11-32-12-8-22/h5-18H,19-20H2,1-4H3/b33-17+,34-18+
• InChIKey: HGHAVTRIGWMQIM-WMFSDKRHSA-N
• XLogP: 6.55
• TPSA: 87.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine?

The IUPAC name of N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine (CID 14297043) is N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine.

What is the SMILES notation for N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine?

The canonical SMILES for N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine is COc1cc(C/N=C/c2ccncc2)c(SSc2cc(OC)c(OC)cc2C/N=C/c2ccncc2)cc1OC.

What is the InChIKey of N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine?

The InChIKey is HGHAVTRIGWMQIM-WMFSDKRHSA-N. The full InChI is InChI=1S/C30H30N4O4S2/c1-35-25-13-23(19-33-17-21-5-9-31-10-6-21)29(15-27(25)37-3)39-40-30-16-28(38-4)26(36-2)14-24(30)20-34-18-22-7-11-32-12-8-22/h5-18H,19-20H2,1-4H3/b33-17+,34-18+.

What are the key properties of N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine?

N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine has a molecular weight of 574.73 g/mol, XLogP of 6.55, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[4,5-dimethoxy-2-[(pyridin-4-ylmethylideneamino)methyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]methyl]-1-pyridin-4-ylmethanimine is sourced from PubChem (CID 14297043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).