triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide

C23H49Br2N7O — CID 159584965

About triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide

triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide (PubChem CID 159584965) has the molecular formula C23H49Br2N7O and a molecular weight of 599.50 g/mol. Its IUPAC name is triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide.

Molecular Properties

• Compound Name: triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide
• PubChem CID: 159584965
• Molecular Formula: C23H49Br2N7O
• Molecular Weight: 599.50 g/mol
• Exact Mass: 597.24
• IUPAC Name: triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide
• SMILES: [Br-].[Br-].[H]/N=C(\N=C(N)N1CCCC1C[N+](CC)(CC)CC)N(C)CCCC[NH+]1CCOCC1C
• InChI: InChI=1S/C23H48N7O.2BrH/c1-6-30(7-2,8-3)18-21-12-11-15-29(21)23(25)26-22(24)27(5)13-9-10-14-28-16-17-31-19-20(28)4;;/h20-21H,6-19H2,1-5H3,(H3,24,25,26);2*1H/q+1;;/p-1
• InChIKey: LYPRNRDAASTNAY-UHFFFAOYSA-M
• XLogP: -5.40
• TPSA: 82.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.50
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide?

The IUPAC name of triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide (CID 159584965) is triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide.

What is the SMILES notation for triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide?

The canonical SMILES for triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide is [Br-].[Br-].[H]/N=C(\N=C(N)N1CCCC1C[N+](CC)(CC)CC)N(C)CCCC[NH+]1CCOCC1C.

What is the InChIKey of triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide?

The InChIKey is LYPRNRDAASTNAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H48N7O.2BrH/c1-6-30(7-2,8-3)18-21-12-11-15-29(21)23(25)26-22(24)27(5)13-9-10-14-28-16-17-31-19-20(28)4;;/h20-21H,6-19H2,1-5H3,(H3,24,25,26);2*1H/q+1;;/p-1.

What are the key properties of triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide?

triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide has a molecular weight of 599.50 g/mol, XLogP of -5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide is sourced from PubChem (CID 159584965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).