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

C23H49Br2N7O — CID 158705211

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

triethyl-[[1-[N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide (PubChem CID 158705211) 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-(4-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-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide
• PubChem CID: 158705211
• Molecular Formula: C23H49Br2N7O
• Molecular Weight: 599.50 g/mol
• Exact Mass: 597.24
• IUPAC Name: triethyl-[[1-[N'-[N-methyl-N-[4-(4-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[N+]1(C)CCOCC1
• InChI: InChI=1S/C23H49N7O.2BrH/c1-6-30(7-2,8-3)20-21-12-11-14-28(21)23(25)26-22(24)27(4)13-9-10-15-29(5)16-18-31-19-17-29;;/h21H,6-20H2,1-5H3,(H3,24,25,26);2*1H/q+2;;/p-2
• InChIKey: KMCFIIOZZRSBPC-UHFFFAOYSA-L
• XLogP: -4.23
• TPSA: 77.94 Ų
• H-Bond Donors: 2
• 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	-4.23
H-Bond Donors ≤ 5	2
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-(4-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-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide (CID 158705211) is triethyl-[[1-[N'-[N-methyl-N-[4-(4-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-(4-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-(4-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[N+]1(C)CCOCC1.

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

The InChIKey is KMCFIIOZZRSBPC-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H49N7O.2BrH/c1-6-30(7-2,8-3)20-21-12-11-14-28(21)23(25)26-22(24)27(4)13-9-10-15-29(5)16-18-31-19-17-29;;/h21H,6-20H2,1-5H3,(H3,24,25,26);2*1H/q+2;;/p-2.

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

triethyl-[[1-[N'-[N-methyl-N-[4-(4-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 -4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[[1-[N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium dibromide is sourced from PubChem (CID 158705211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).