5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium

C61H134N7+7 — CID 158261578

IUPAC5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium
SMILESCC[N+](C)(CC)CCCCC[N+](C)(CC)CC.CC[N+]1(CC)CCCC1.CC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1.CC[N+]1(CCCCC[N+]2(C)CCCCC2)CCCCC1
InChIInChI=1S/C20H42N2.C18H38N2.C15H36N2.C8H18N/c1-3-21(17-11-7-12-18-21)15-9-5-6-10-16-22(4-2)19-13-8-14-20-22;1-3-20(17-11-6-12-18-20)16-10-5-9-15-19(2)13-7-4-8-14-19;1-7-16(5,8-2)14-12-11-13-15-17(6,9-3)10-4;1-3-9(4-2)7-5-6-8-9/h3-20H2,1-2H3;3-18H2,1-2H3;7-15H2,1-6H3;3-8H2,1-2H3/q3*+2;+1
InChIKeyGHXVHONQFGJWQL-UHFFFAOYSA-N
MW965.79 g/mol
LogP13.16
Rot. Bonds28

About 5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium

5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium (PubChem CID 158261578) has the molecular formula C61H134N7+7 and a molecular weight of 965.79 g/mol. Its IUPAC name is 5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium.

Molecular Properties

Compound Name5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium
PubChem CID158261578
Molecular FormulaC61H134N7+7
Molecular Weight965.79 g/mol
Exact Mass965.07
IUPAC Name5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium
SMILESCC[N+](C)(CC)CCCCC[N+](C)(CC)CC.CC[N+]1(CC)CCCC1.CC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1.CC[N+]1(CCCCC[N+]2(C)CCCCC2)CCCCC1
InChIInChI=1S/C20H42N2.C18H38N2.C15H36N2.C8H18N/c1-3-21(17-11-7-12-18-21)15-9-5-6-10-16-22(4-2)19-13-8-14-20-22;1-3-20(17-11-6-12-18-20)16-10-5-9-15-19(2)13-7-4-8-14-19;1-7-16(5,8-2)14-12-11-13-15-17(6,9-3)10-4;1-3-9(4-2)7-5-6-8-9/h3-20H2,1-2H3;3-18H2,1-2H3;7-15H2,1-6H3;3-8H2,1-2H3/q3*+2;+1
InChIKeyGHXVHONQFGJWQL-UHFFFAOYSA-N
XLogP13.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.79
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium?
The IUPAC name of 5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium (CID 158261578) is 5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium.
What is the SMILES notation for 5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium?
The canonical SMILES for 5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium is CC[N+](C)(CC)CCCCC[N+](C)(CC)CC.CC[N+]1(CC)CCCC1.CC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1.CC[N+]1(CCCCC[N+]2(C)CCCCC2)CCCCC1.
What is the InChIKey of 5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium?
The InChIKey is GHXVHONQFGJWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2.C18H38N2.C15H36N2.C8H18N/c1-3-21(17-11-7-12-18-21)15-9-5-6-10-16-22(4-2)19-13-8-14-20-22;1-3-20(17-11-6-12-18-20)16-10-5-9-15-19(2)13-7-4-8-14-19;1-7-16(5,8-2)14-12-11-13-15-17(6,9-3)10-4;1-3-9(4-2)7-5-6-8-9/h3-20H2,1-2H3;3-18H2,1-2H3;7-15H2,1-6H3;3-8H2,1-2H3/q3*+2;+1.
What are the key properties of 5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium?
5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium has a molecular weight of 965.79 g/mol, XLogP of 13.16, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium is sourced from PubChem (CID 158261578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).