triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium

C23H49N7O+2 — CID 140606261

IUPACtriethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-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[NH+]1CCOCC1C
InChIInChI=1S/C23H48N7O/c1-6-30(7-2,8-3)18-21-12-11-15-29(21)23(25)26-22(24)27(5)13-9-10-14-28-16-17-31-19-20(28)4/h20-21H,6-19H2,1-5H3,(H3,24,25,26)/q+1/p+1
InChIKeyMJMNJARIYGWSEX-UHFFFAOYSA-O
MW439.69 g/mol
LogP0.59
Rot. Bonds10

About triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium

triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium (PubChem CID 140606261) 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-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium.

Molecular Properties

Compound Nametriethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium
PubChem CID140606261
Molecular FormulaC23H49N7O+2
Molecular Weight439.69 g/mol
Exact Mass439.40
IUPAC Nametriethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-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[NH+]1CCOCC1C
InChIInChI=1S/C23H48N7O/c1-6-30(7-2,8-3)18-21-12-11-15-29(21)23(25)26-22(24)27(5)13-9-10-14-28-16-17-31-19-20(28)4/h20-21H,6-19H2,1-5H3,(H3,24,25,26)/q+1/p+1
InChIKeyMJMNJARIYGWSEX-UHFFFAOYSA-O
XLogP0.59
TPSA82.38 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.69
LogP ≤ 50.59
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-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-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium (CID 140606261) is triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-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-(3-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-(3-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[NH+]1CCOCC1C.
What is the InChIKey of triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
The InChIKey is MJMNJARIYGWSEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H48N7O/c1-6-30(7-2,8-3)18-21-12-11-15-29(21)23(25)26-22(24)27(5)13-9-10-14-28-16-17-31-19-20(28)4/h20-21H,6-19H2,1-5H3,(H3,24,25,26)/q+1/p+1.
What are the key properties of triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium?
triethyl-[[1-[(E)-N'-[N-methyl-N-[4-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium has a molecular weight of 439.69 g/mol, XLogP of 0.59, 10 rotatable bonds, 3 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-(3-methylmorpholin-4-ium-4-yl)butyl]carbamimidoyl]carbamimidoyl]pyrrolidin-2-yl]methyl]azanium is sourced from PubChem (CID 140606261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).