[4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium

C38H81N4+3 — CID 166774710

IUPAC[4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium
SMILESCCN(CC)C(C)(C)CCCC[N+]1(C)CCC(CCCC2CC[N+](C)(C(C)(C)CCC[N+](CC)(CC)CC)CC2)CC1
InChIInChI=1S/C38H81N4/c1-12-39(13-2)37(6,7)27-17-18-29-40(10)31-23-35(24-32-40)21-19-22-36-25-33-41(11,34-26-36)38(8,9)28-20-30-42(14-3,15-4)16-5/h35-36H,12-34H2,1-11H3/q+3
InChIKeyYORZAFCBAYHBRZ-UHFFFAOYSA-N
MW594.09 g/mol
LogP8.60
Rot. Bonds20

About [4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium

[4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium (PubChem CID 166774710) has the molecular formula C38H81N4+3 and a molecular weight of 594.09 g/mol. Its IUPAC name is [4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium.

Molecular Properties

Compound Name[4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium
PubChem CID166774710
Molecular FormulaC38H81N4+3
Molecular Weight594.09 g/mol
Exact Mass593.64
IUPAC Name[4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium
SMILESCCN(CC)C(C)(C)CCCC[N+]1(C)CCC(CCCC2CC[N+](C)(C(C)(C)CCC[N+](CC)(CC)CC)CC2)CC1
InChIInChI=1S/C38H81N4/c1-12-39(13-2)37(6,7)27-17-18-29-40(10)31-23-35(24-32-40)21-19-22-36-25-33-41(11,34-26-36)38(8,9)28-20-30-42(14-3,15-4)16-5/h35-36H,12-34H2,1-11H3/q+3
InChIKeyYORZAFCBAYHBRZ-UHFFFAOYSA-N
XLogP8.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.09
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium
CID 163343251
(5-ethyl-5-methylheptyl)cyclopropane
CID 123293142
ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium
CID 3048288
1-N,1-N,18-N,18-N-tetraethyl-18-methylnonadecane-1,18-diamine
CID 18696277
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium
CID 89441858
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bromide
CID 156595016
N-ethyl-2-methyl-N-(2-methyloctan-2-yl)octan-2-amine
CID 139724053
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium?
The IUPAC name of [4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium (CID 166774710) is [4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium.
What is the SMILES notation for [4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium?
The canonical SMILES for [4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium is CCN(CC)C(C)(C)CCCC[N+]1(C)CCC(CCCC2CC[N+](C)(C(C)(C)CCC[N+](CC)(CC)CC)CC2)CC1.
What is the InChIKey of [4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium?
The InChIKey is YORZAFCBAYHBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H81N4/c1-12-39(13-2)37(6,7)27-17-18-29-40(10)31-23-35(24-32-40)21-19-22-36-25-33-41(11,34-26-36)38(8,9)28-20-30-42(14-3,15-4)16-5/h35-36H,12-34H2,1-11H3/q+3.
What are the key properties of [4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium?
[4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium has a molecular weight of 594.09 g/mol, XLogP of 8.60, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[1-[5-(diethylamino)-5-methylhexyl]-1-methylpiperidin-1-ium-4-yl]propyl]-1-methylpiperidin-1-ium-1-yl]-4-methylpentyl]-triethylazanium is sourced from PubChem (CID 166774710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).