4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride

C28H37Cl2N5O5 — CID 10232265

About 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride

4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride (PubChem CID 10232265) has the molecular formula C28H37Cl2N5O5 and a molecular weight of 594.54 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride
• PubChem CID: 10232265
• Molecular Formula: C28H37Cl2N5O5
• Molecular Weight: 594.54 g/mol
• Exact Mass: 593.22
• IUPAC Name: 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride
• SMILES: CC(C)(C)OC(=O)CCC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[Cl-]
• InChI: InChI=1S/C28H36ClN5O5.ClH/c1-28(2,3)39-26(36)13-12-25(35)38-21-34-17-14-23(15-18-34)33-27(32-20-30)31-16-6-4-5-7-19-37-24-10-8-22(29)9-11-24;/h8-11,14-15,17-18H,4-7,12-13,16,19,21H2,1-3H3,(H,31,32);1H
• InChIKey: CIWBGGFTJDCHLA-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 125.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride?

The IUPAC name of 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride (CID 10232265) is 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride.

What is the SMILES notation for 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride?

The canonical SMILES for 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride is CC(C)(C)OC(=O)CCC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[Cl-].

What is the InChIKey of 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride?

The InChIKey is CIWBGGFTJDCHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O5.ClH/c1-28(2,3)39-26(36)13-12-25(35)38-21-34-17-14-23(15-18-34)33-27(32-20-30)31-16-6-4-5-7-19-37-24-10-8-22(29)9-11-24;/h8-11,14-15,17-18H,4-7,12-13,16,19,21H2,1-3H3,(H,31,32);1H.

What are the key properties of 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride?

4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride has a molecular weight of 594.54 g/mol, XLogP of 1.73, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride is sourced from PubChem (CID 10232265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).