3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide

C29H35BrClN9O2 — CID 90073337

About 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide

3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide (PubChem CID 90073337) has the molecular formula C29H35BrClN9O2 and a molecular weight of 657.02 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide
• PubChem CID: 90073337
• Molecular Formula: C29H35BrClN9O2
• Molecular Weight: 657.02 g/mol
• Exact Mass: 655.18
• IUPAC Name: 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide
• SMILES: NC(=O)C(Cc1ccccc1)(Cc1ccccc1)[N+]12CCC(CC1)[C@H](/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)C2.[Br-]
• InChI: InChI=1S/C29H34ClN9O2.BrH/c30-23-25(32)37-24(31)22(36-23)26(40)38-28(34)35-21-17-39(13-11-20(21)12-14-39)29(27(33)41,15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19;/h1-10,20-21H,11-17H2,(H8-,31,32,33,34,35,37,38,40,41);1H/t20?,21-,39?;/m1./s1
• InChIKey: OLTYVCRYEXEVLV-IFDWJXPJSA-N
• XLogP: -1.34
• TPSA: 188.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.02
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide?

The IUPAC name of 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide (CID 90073337) is 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide.

What is the SMILES notation for 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide?

The canonical SMILES for 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide is NC(=O)C(Cc1ccccc1)(Cc1ccccc1)[N+]12CCC(CC1)[C@H](/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)C2.[Br-].

What is the InChIKey of 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide?

The InChIKey is OLTYVCRYEXEVLV-IFDWJXPJSA-N. The full InChI is InChI=1S/C29H34ClN9O2.BrH/c30-23-25(32)37-24(31)22(36-23)26(40)38-28(34)35-21-17-39(13-11-20(21)12-14-39)29(27(33)41,15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19;/h1-10,20-21H,11-17H2,(H8-,31,32,33,34,35,37,38,40,41);1H/t20?,21-,39?;/m1./s1.

What are the key properties of 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide?

3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide has a molecular weight of 657.02 g/mol, XLogP of -1.34, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[(3S)-1-(1-amino-2-benzyl-1-oxo-3-phenylpropan-2-yl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide bromide is sourced from PubChem (CID 90073337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).