1,3-dimethyl-1-propylpiperidin-1-ium;methane

C11H26N+ — CID 159441399

IUPAC1,3-dimethyl-1-propylpiperidin-1-ium;methane
SMILESC.CCC[N+]1(C)CCCC(C)C1
InChIInChI=1S/C10H22N.CH4/c1-4-7-11(3)8-5-6-10(2)9-11;/h10H,4-9H2,1-3H3;1H4/q+1;
InChIKeyLSFJXRQDZSMWAK-UHFFFAOYSA-N
MW172.34 g/mol
LogP2.91
Rot. Bonds2

About 1,3-dimethyl-1-propylpiperidin-1-ium;methane

1,3-dimethyl-1-propylpiperidin-1-ium;methane (PubChem CID 159441399) has the molecular formula C11H26N+ and a molecular weight of 172.34 g/mol. Its IUPAC name is 1,3-dimethyl-1-propylpiperidin-1-ium;methane.

Molecular Properties

Compound Name1,3-dimethyl-1-propylpiperidin-1-ium;methane
PubChem CID159441399
Molecular FormulaC11H26N+
Molecular Weight172.34 g/mol
Exact Mass172.21
IUPAC Name1,3-dimethyl-1-propylpiperidin-1-ium;methane
SMILESC.CCC[N+]1(C)CCCC(C)C1
InChIInChI=1S/C10H22N.CH4/c1-4-7-11(3)8-5-6-10(2)9-11;/h10H,4-9H2,1-3H3;1H4/q+1;
InChIKeyLSFJXRQDZSMWAK-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,3-dimethyl-1-propylpiperidin-1-ium;methane?
The IUPAC name of 1,3-dimethyl-1-propylpiperidin-1-ium;methane (CID 159441399) is 1,3-dimethyl-1-propylpiperidin-1-ium;methane.
What is the SMILES notation for 1,3-dimethyl-1-propylpiperidin-1-ium;methane?
The canonical SMILES for 1,3-dimethyl-1-propylpiperidin-1-ium;methane is C.CCC[N+]1(C)CCCC(C)C1.
What is the InChIKey of 1,3-dimethyl-1-propylpiperidin-1-ium;methane?
The InChIKey is LSFJXRQDZSMWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N.CH4/c1-4-7-11(3)8-5-6-10(2)9-11;/h10H,4-9H2,1-3H3;1H4/q+1;.
What are the key properties of 1,3-dimethyl-1-propylpiperidin-1-ium;methane?
1,3-dimethyl-1-propylpiperidin-1-ium;methane has a molecular weight of 172.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-propylpiperidin-1-ium;methane is sourced from PubChem (CID 159441399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).