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

C46H98N5+5 — CID 158691923

IUPAC1,1-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+]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.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;1-3-9(4-2)7-5-6-8-9/h3-20H2,1-2H3;3-18H2,1-2H3;3-8H2,1-2H3/q2*+2;+1
InChIKeyIGLNUSVQOZEQDR-UHFFFAOYSA-N
MW721.32 g/mol
LogP10.03
Rot. Bonds18

About 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

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 158691923) has the molecular formula C46H98N5+5 and a molecular weight of 721.32 g/mol. Its IUPAC name is 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 Name1,1-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 CID158691923
Molecular FormulaC46H98N5+5
Molecular Weight721.32 g/mol
Exact Mass720.78
IUPAC Name1,1-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+]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.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;1-3-9(4-2)7-5-6-8-9/h3-20H2,1-2H3;3-18H2,1-2H3;3-8H2,1-2H3/q2*+2;+1
InChIKeyIGLNUSVQOZEQDR-UHFFFAOYSA-N
XLogP10.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.32
LogP ≤ 510.03
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 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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Related Compounds

1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bromide
CID 156595016
1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
CID 156717813
1-ethyl-1-undecylpyrrolidin-1-ium chloride
CID 171571216
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
10-(1-methylpiperidin-1-ium-1-yl)decan-1-ol
CID 89438831
1,1-dioctylpiperidin-1-ium
CID 23148538
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
6-(1-methylpiperidin-1-ium-1-yl)hexan-1-ol bromide
CID 89439291
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218

Frequently Asked Questions

What is the IUPAC name of 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 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 158691923) is 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 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 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+]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 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 IGLNUSVQOZEQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2.C18H38N2.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;1-3-9(4-2)7-5-6-8-9/h3-20H2,1-2H3;3-18H2,1-2H3;3-8H2,1-2H3/q2*+2;+1.
What are the key properties of 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?
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 721.32 g/mol, XLogP of 10.03, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 158691923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).