[3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate

C35H39ClN8O11 — CID 143266716

About [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate

[3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate (PubChem CID 143266716) has the molecular formula C35H39ClN8O11 and a molecular weight of 783.19 g/mol. Its IUPAC name is [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate
• PubChem CID: 143266716
• Molecular Formula: C35H39ClN8O11
• Molecular Weight: 783.19 g/mol
• Exact Mass: 782.24
• IUPAC Name: [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate
• SMILES: CCCCc1nc(Cl)c(COC(=O)CCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)COC(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C35H39ClN8O11/c1-2-3-12-31-39-33(36)30(22-51-32(45)13-7-18-53-43(47)48)41(31)20-24-14-16-26(17-15-24)28-10-4-5-11-29(28)34(37)40-42(38)23-52-35(46)55-27-9-6-8-25(19-27)21-54-44(49)50/h4-6,8-11,14-17,19H,2-3,7,12-13,18,20-23,38H2,1H3,(H2,37,40)
• InChIKey: XUJLXCMVICDKJC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 252.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.19
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate?

The IUPAC name of [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate (CID 143266716) is [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate.

What is the SMILES notation for [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate?

The canonical SMILES for [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate is CCCCc1nc(Cl)c(COC(=O)CCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)COC(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1.

What is the InChIKey of [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate?

The InChIKey is XUJLXCMVICDKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN8O11/c1-2-3-12-31-39-33(36)30(22-51-32(45)13-7-18-53-43(47)48)41(31)20-24-14-16-26(17-15-24)28-10-4-5-11-29(28)34(37)40-42(38)23-52-35(46)55-27-9-6-8-25(19-27)21-54-44(49)50/h4-6,8-11,14-17,19H,2-3,7,12-13,18,20-23,38H2,1H3,(H2,37,40).

What are the key properties of [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate?

[3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate has a molecular weight of 783.19 g/mol, XLogP of 5.30, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 4-nitrooxybutanoate is sourced from PubChem (CID 143266716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).