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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium

C40H84N13O2+3 — CID 91485074

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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]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(C)CC[N+]1(C)CCOCC1
InChIInChI=1S/C40H84N13O2/c1-10-53(11-2,27-18-22-47(4)38(42)45-40(46-54-9)48(5)21-13-16-26-51(7)24-14-12-15-25-51)34-36-19-17-23-50(36)39(43)44-37(41)49(6)33-35(3)20-28-52(8)29-31-55-32-30-52/h35-36H,10-34H2,1-9H3,(H3,41,43,44)(H2,42,45,46)/q+3
InChIKeyOHZGMKHVXZFDME-UHFFFAOYSA-N
MW779.20 g/mol
LogP2.89
Rot. Bonds19

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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium (PubChem CID 91485074) has the molecular formula C40H84N13O2+3 and a molecular weight of 779.20 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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
PubChem CID91485074
Molecular FormulaC40H84N13O2+3
Molecular Weight779.20 g/mol
Exact Mass778.69
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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]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(C)CC[N+]1(C)CCOCC1
InChIInChI=1S/C40H84N13O2/c1-10-53(11-2,27-18-22-47(4)38(42)45-40(46-54-9)48(5)21-13-16-26-51(7)24-14-12-15-25-51)34-36-19-17-23-50(36)39(43)44-37(41)49(6)33-35(3)20-28-52(8)29-31-55-32-30-52/h35-36H,10-34H2,1-9H3,(H3,41,43,44)(H2,42,45,46)/q+3
InChIKeyOHZGMKHVXZFDME-UHFFFAOYSA-N
XLogP2.89
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.20
LogP ≤ 52.89
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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Related Compounds

triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
CID 123323406
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
triethyl-[[1-[N'-[N-methyl-N-[2-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
CID 124014885
N'-(3-ethyl-2-morpholin-4-ylpentyl)morpholine-4-carboximidamide;hydroiodide
CID 111041664
N'-(3-ethyl-2-morpholin-4-ylpentyl)morpholine-4-carboximidamide
CID 111041665
N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725719
N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725726
N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725727
N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725749
N'-methyl-3-morpholin-4-yl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725843
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725845
N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725873

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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium (CID 91485074) 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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]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(C)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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
The InChIKey is OHZGMKHVXZFDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84N13O2/c1-10-53(11-2,27-18-22-47(4)38(42)45-40(46-54-9)48(5)21-13-16-26-51(7)24-14-12-15-25-51)34-36-19-17-23-50(36)39(43)44-37(41)49(6)33-35(3)20-28-52(8)29-31-55-32-30-52/h35-36H,10-34H2,1-9H3,(H3,41,43,44)(H2,42,45,46)/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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium has a molecular weight of 779.20 g/mol, XLogP of 2.89, 19 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-methyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium is sourced from PubChem (CID 91485074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).