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

C25H53N7O+2 — CID 123323406

IUPACtriethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
SMILES[H]/N=C(\N=C(N)N1CCCC1C[N+](CC)(CC)CC)N(C)CC(CC)CC[N+]1(C)CCOCC1
InChIInChI=1S/C25H53N7O/c1-7-22(13-15-31(6)16-18-33-19-17-31)20-29(5)24(26)28-25(27)30-14-11-12-23(30)21-32(8-2,9-3)10-4/h22-23H,7-21H2,1-6H3,(H3,26,27,28)/q+2
InChIKeyULTLVXPITRGWTD-UHFFFAOYSA-N
MW467.75 g/mol
LogP2.40
Rot. Bonds11

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

triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium (PubChem CID 123323406) has the molecular formula C25H53N7O+2 and a molecular weight of 467.75 g/mol. Its IUPAC name is triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium.

Molecular Properties

Compound Nametriethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
PubChem CID123323406
Molecular FormulaC25H53N7O+2
Molecular Weight467.75 g/mol
Exact Mass467.43
IUPAC Nametriethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
SMILES[H]/N=C(\N=C(N)N1CCCC1C[N+](CC)(CC)CC)N(C)CC(CC)CC[N+]1(C)CCOCC1
InChIInChI=1S/C25H53N7O/c1-7-22(13-15-31(6)16-18-33-19-17-31)20-29(5)24(26)28-25(27)30-14-11-12-23(30)21-32(8-2,9-3)10-4/h22-23H,7-21H2,1-6H3,(H3,26,27,28)/q+2
InChIKeyULTLVXPITRGWTD-UHFFFAOYSA-N
XLogP2.40
TPSA77.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.75
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915712
1-Ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915713
1-(3-Ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916022
1-(3-Ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916023
1-(3-Ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111936876
1-(3-Ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111936877
1-Ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111936960
1-Ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111936961
triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
CID 58529161
triethyl-[[1-[N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
CID 67985975
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
triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
CID 123600864

Frequently Asked Questions

What is the IUPAC name of triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
The IUPAC name of triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium (CID 123323406) is triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium.
What is the SMILES notation for triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
The canonical SMILES for triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium is [H]/N=C(\N=C(N)N1CCCC1C[N+](CC)(CC)CC)N(C)CC(CC)CC[N+]1(C)CCOCC1.
What is the InChIKey of triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
The InChIKey is ULTLVXPITRGWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N7O/c1-7-22(13-15-31(6)16-18-33-19-17-31)20-29(5)24(26)28-25(27)30-14-11-12-23(30)21-32(8-2,9-3)10-4/h22-23H,7-21H2,1-6H3,(H3,26,27,28)/q+2.
What are the key properties of triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium has a molecular weight of 467.75 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium is sourced from PubChem (CID 123323406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).