1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine

C16H34N3+ — CID 123388268

IUPAC1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine
SMILESCC[N+]1(C)CCC(C2CCCCN2C)(N(C)C)CC1
InChIInChI=1S/C16H34N3/c1-6-19(5)13-10-16(11-14-19,17(2)3)15-9-7-8-12-18(15)4/h15H,6-14H2,1-5H3/q+1
InChIKeyAFHASCJNUOSDGA-UHFFFAOYSA-N
MW268.47 g/mol
LogP2.03
Rot. Bonds3

About 1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine

1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine (PubChem CID 123388268) has the molecular formula C16H34N3+ and a molecular weight of 268.47 g/mol. Its IUPAC name is 1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine.

Molecular Properties

Compound Name1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine
PubChem CID123388268
Molecular FormulaC16H34N3+
Molecular Weight268.47 g/mol
Exact Mass268.27
IUPAC Name1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine
SMILESCC[N+]1(C)CCC(C2CCCCN2C)(N(C)C)CC1
InChIInChI=1S/C16H34N3/c1-6-19(5)13-10-16(11-14-19,17(2)3)15-9-7-8-12-18(15)4/h15H,6-14H2,1-5H3/q+1
InChIKeyAFHASCJNUOSDGA-UHFFFAOYSA-N
XLogP2.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine?
The IUPAC name of 1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine (CID 123388268) is 1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine.
What is the SMILES notation for 1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine?
The canonical SMILES for 1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine is CC[N+]1(C)CCC(C2CCCCN2C)(N(C)C)CC1.
What is the InChIKey of 1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine?
The InChIKey is AFHASCJNUOSDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N3/c1-6-19(5)13-10-16(11-14-19,17(2)3)15-9-7-8-12-18(15)4/h15H,6-14H2,1-5H3/q+1.
What are the key properties of 1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine?
1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine has a molecular weight of 268.47 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N,1-trimethyl-4-(1-methylpiperidin-2-yl)piperidin-1-ium-4-amine is sourced from PubChem (CID 123388268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).