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

C23H49N7O+2 — CID 58529161

IUPACtriethyl-[[1-[(E)-N'-[N-methyl-N-[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)CC)N(C)CCCC[N+]1(C)CCOCC1
InChIInChI=1S/C23H49N7O/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)/q+2
InChIKeyDGPPUBJLHHEFLO-UHFFFAOYSA-N
MW439.69 g/mol
LogP1.77
Rot. Bonds10

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

triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium (PubChem CID 58529161) has the molecular formula C23H49N7O+2 and a molecular weight of 439.69 g/mol. Its IUPAC name is triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium.

Molecular Properties

Compound Nametriethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
PubChem CID58529161
Molecular FormulaC23H49N7O+2
Molecular Weight439.69 g/mol
Exact Mass439.40
IUPAC Nametriethyl-[[1-[(E)-N'-[N-methyl-N-[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)CC)N(C)CCCC[N+]1(C)CCOCC1
InChIInChI=1S/C23H49N7O/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)/q+2
InChIKeyDGPPUBJLHHEFLO-UHFFFAOYSA-N
XLogP1.77
TPSA77.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.69
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanimine
CID 102182838
morpholin-4-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanimine
CID 102182840
morpholin-4-yl-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanimine
CID 102182843
[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-piperidin-1-ylmethanimine
CID 102182845
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377089
N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378794
triethyl-[[1-[N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
CID 67985975
triethyl-[[1-[N'-[N-[2-ethyl-4-(4-methylmorpholin-4-ium-4-yl)butyl]-N-methylcarbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
CID 123323406
triethyl-[[1-[N'-[N-methyl-N-[4-(3-methylmorpholin-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
CID 123600864
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
triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
CID 140606261
triethyl-[[1-[(E)-N'-[N-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethoxymethyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
CID 144289382

Frequently Asked Questions

What is the IUPAC name of triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
The IUPAC name of triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium (CID 58529161) is triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium.
What is the SMILES notation for triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
The canonical SMILES for triethyl-[[1-[(E)-N'-[N-methyl-N-[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)CC)N(C)CCCC[N+]1(C)CCOCC1.
What is the InChIKey of triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
The InChIKey is DGPPUBJLHHEFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N7O/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)/q+2.
What are the key properties of triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium has a molecular weight of 439.69 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(4-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium is sourced from PubChem (CID 58529161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).