[2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium

C32H36N8O4+2 — CID 91275733

About [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium

[2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium (PubChem CID 91275733) has the molecular formula C32H36N8O4+2 and a molecular weight of 596.69 g/mol. Its IUPAC name is [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium.

Molecular Properties

• Compound Name: [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium
• PubChem CID: 91275733
• Molecular Formula: C32H36N8O4+2
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.28
• IUPAC Name: [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium
• SMILES: N=[N+]=Nc1ccccc1CC1(C(=O)N2CCCCCC2)N=C(c2ccc(OCCCO)cc2)OC1c1ccccc1N=[N+]=N
• InChI: InChI=1S/C32H36N8O4/c33-38-36-27-12-5-3-10-24(27)22-32(31(42)40-18-7-1-2-8-19-40)29(26-11-4-6-13-28(26)37-39-34)44-30(35-32)23-14-16-25(17-15-23)43-21-9-20-41/h3-6,10-17,29,33-34,41H,1-2,7-9,18-22H2/q+2
• InChIKey: ZBPOUTDQIZTXJI-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 171.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium?

The IUPAC name of [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium (CID 91275733) is [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium.

What is the SMILES notation for [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium?

The canonical SMILES for [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium is N=[N+]=Nc1ccccc1CC1(C(=O)N2CCCCCC2)N=C(c2ccc(OCCCO)cc2)OC1c1ccccc1N=[N+]=N.

What is the InChIKey of [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium?

The InChIKey is ZBPOUTDQIZTXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O4/c33-38-36-27-12-5-3-10-24(27)22-32(31(42)40-18-7-1-2-8-19-40)29(26-11-4-6-13-28(26)37-39-34)44-30(35-32)23-14-16-25(17-15-23)43-21-9-20-41/h3-6,10-17,29,33-34,41H,1-2,7-9,18-22H2/q+2.

What are the key properties of [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium?

[2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium has a molecular weight of 596.69 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium is sourced from PubChem (CID 91275733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).