ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide

C23H36BrClN10O4 — CID 73438199

About ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide

ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide (PubChem CID 73438199) has the molecular formula C23H36BrClN10O4 and a molecular weight of 631.96 g/mol. Its IUPAC name is ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide
• PubChem CID: 73438199
• Molecular Formula: C23H36BrClN10O4
• Molecular Weight: 631.96 g/mol
• Exact Mass: 630.18
• IUPAC Name: ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide
• SMILES: CCOC(=O)N1CCC(NC(=O)C[N+]23CCC(CC2)[C@H](/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C3)CC1.[Br-]
• InChI: InChI=1S/C23H35ClN10O4.BrH/c1-2-38-23(37)33-7-3-14(4-8-33)28-16(35)12-34-9-5-13(6-10-34)15(11-34)29-22(27)32-21(36)17-19(25)31-20(26)18(24)30-17;/h13-15H,2-12H2,1H3,(H7-,25,26,27,28,29,31,32,35,36);1H/t13?,15-,34?;/m1./s1
• InChIKey: XOOFSWJHXHGGCE-NEUVJQLVSA-N
• XLogP: -3.31
• TPSA: 203.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.96
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide?

The IUPAC name of ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide (CID 73438199) is ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide.

What is the SMILES notation for ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide?

The canonical SMILES for ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide is CCOC(=O)N1CCC(NC(=O)C[N+]23CCC(CC2)[C@H](/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C3)CC1.[Br-].

What is the InChIKey of ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide?

The InChIKey is XOOFSWJHXHGGCE-NEUVJQLVSA-N. The full InChI is InChI=1S/C23H35ClN10O4.BrH/c1-2-38-23(37)33-7-3-14(4-8-33)28-16(35)12-34-9-5-13(6-10-34)15(11-34)29-22(27)32-21(36)17-19(25)31-20(26)18(24)30-17;/h13-15H,2-12H2,1H3,(H7-,25,26,27,28,29,31,32,35,36);1H/t13?,15-,34?;/m1./s1.

What are the key properties of ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide?

ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide has a molecular weight of 631.96 g/mol, XLogP of -3.31, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]piperidine-1-carboxylate bromide is sourced from PubChem (CID 73438199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).