diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium

C43H90N13O2+3 — CID 123659606

IUPACdiethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
SMILES[H]/N=C(\N=C(N)N1CCCC1C[N+](CC)(CC)CCCN(C)C(N)=NC(=NOC)N(C)CCCC[N+]1(C)CCCCC1)N(C)CC(CCCC)CC[N+]1(C)CCOCC1
InChIInChI=1S/C43H90N13O2/c1-10-13-21-38(23-31-55(8)32-34-58-35-33-55)36-52(6)40(44)47-42(46)53-26-19-22-39(53)37-56(11-2,12-3)30-20-25-50(4)41(45)48-43(49-57-9)51(5)24-15-18-29-54(7)27-16-14-17-28-54/h38-39H,10-37H2,1-9H3,(H3,44,46,47)(H2,45,48,49)/q+3
InChIKeyWFBDXAIOYGCOTL-UHFFFAOYSA-N
MW821.28 g/mol
LogP4.06
Rot. Bonds22

About diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium

diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium (PubChem CID 123659606) has the molecular formula C43H90N13O2+3 and a molecular weight of 821.28 g/mol. Its IUPAC name is diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
PubChem CID123659606
Molecular FormulaC43H90N13O2+3
Molecular Weight821.28 g/mol
Exact Mass820.73
IUPAC Namediethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
SMILES[H]/N=C(\N=C(N)N1CCCC1C[N+](CC)(CC)CCCN(C)C(N)=NC(=NOC)N(C)CCCC[N+]1(C)CCCCC1)N(C)CC(CCCC)CC[N+]1(C)CCOCC1
InChIInChI=1S/C43H90N13O2/c1-10-13-21-38(23-31-55(8)32-34-58-35-33-55)36-52(6)40(44)47-42(46)53-26-19-22-39(53)37-56(11-2,12-3)30-20-25-50(4)41(45)48-43(49-57-9)51(5)24-15-18-29-54(7)27-16-14-17-28-54/h38-39H,10-37H2,1-9H3,(H3,44,46,47)(H2,45,48,49)/q+3
InChIKeyWFBDXAIOYGCOTL-UHFFFAOYSA-N
XLogP4.06
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500821.28
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
The IUPAC name of diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium (CID 123659606) is diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium.
What is the SMILES notation for diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
The canonical SMILES for diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium is [H]/N=C(\N=C(N)N1CCCC1C[N+](CC)(CC)CCCN(C)C(N)=NC(=NOC)N(C)CCCC[N+]1(C)CCCCC1)N(C)CC(CCCC)CC[N+]1(C)CCOCC1.
What is the InChIKey of diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
The InChIKey is WFBDXAIOYGCOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H90N13O2/c1-10-13-21-38(23-31-55(8)32-34-58-35-33-55)36-52(6)40(44)47-42(46)53-26-19-22-39(53)37-56(11-2,12-3)30-20-25-50(4)41(45)48-43(49-57-9)51(5)24-15-18-29-54(7)27-16-14-17-28-54/h38-39H,10-37H2,1-9H3,(H3,44,46,47)(H2,45,48,49)/q+3.
What are the key properties of diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium has a molecular weight of 821.28 g/mol, XLogP of 4.06, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[[N'-[N'-methoxy-N-methyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]carbamimidoyl]carbamimidoyl]-methylamino]propyl]-[[1-[N'-[N-methyl-N-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]hexyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium is sourced from PubChem (CID 123659606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).