triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium

C40H86N4+4 — CID 126651942

IUPACtriethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium
SMILESCC[N+](CC)(CC)CCCC(C)(C)[N+]1(C)CCC(CCCC2CC[N+](C)(CCCCC(C)(C)[N+](CC)(CC)CC)CC2)CC1
InChIInChI=1S/C40H86N4/c1-13-43(14-2,15-3)32-22-30-39(7,8)42(12)35-27-38(28-36-42)24-21-23-37-25-33-41(11,34-26-37)31-20-19-29-40(9,10)44(16-4,17-5)18-6/h37-38H,13-36H2,1-12H3/q+4
InChIKeyWLFAZIJVVWWICB-UHFFFAOYSA-N
MW623.16 g/mol
LogP9.13
Rot. Bonds21

About triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium

triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium (PubChem CID 126651942) has the molecular formula C40H86N4+4 and a molecular weight of 623.16 g/mol. Its IUPAC name is triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium.

Molecular Properties

Compound Nametriethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium
PubChem CID126651942
Molecular FormulaC40H86N4+4
Molecular Weight623.16 g/mol
Exact Mass622.68
IUPAC Nametriethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium
SMILESCC[N+](CC)(CC)CCCC(C)(C)[N+]1(C)CCC(CCCC2CC[N+](C)(CCCCC(C)(C)[N+](CC)(CC)CC)CC2)CC1
InChIInChI=1S/C40H86N4/c1-13-43(14-2,15-3)32-22-30-39(7,8)42(12)35-27-38(28-36-42)24-21-23-37-25-33-41(11,34-26-37)31-20-19-29-40(9,10)44(16-4,17-5)18-6/h37-38H,13-36H2,1-12H3/q+4
InChIKeyWLFAZIJVVWWICB-UHFFFAOYSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.16
LogP ≤ 59.13
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'}

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Frequently Asked Questions

What is the IUPAC name of triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium?
The IUPAC name of triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium (CID 126651942) is triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium.
What is the SMILES notation for triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium?
The canonical SMILES for triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium is CC[N+](CC)(CC)CCCC(C)(C)[N+]1(C)CCC(CCCC2CC[N+](C)(CCCCC(C)(C)[N+](CC)(CC)CC)CC2)CC1.
What is the InChIKey of triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium?
The InChIKey is WLFAZIJVVWWICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H86N4/c1-13-43(14-2,15-3)32-22-30-39(7,8)42(12)35-27-38(28-36-42)24-21-23-37-25-33-41(11,34-26-37)31-20-19-29-40(9,10)44(16-4,17-5)18-6/h37-38H,13-36H2,1-12H3/q+4.
What are the key properties of triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium?
triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium has a molecular weight of 623.16 g/mol, XLogP of 9.13, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[4-methyl-4-[1-methyl-4-[3-[1-methyl-1-[5-methyl-5-(triethylazaniumyl)hexyl]piperidin-1-ium-4-yl]propyl]piperidin-1-ium-1-yl]pentyl]azanium is sourced from PubChem (CID 126651942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).