N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine

C9H19N2+ — CID 123215959

IUPACN-(1-methylpiperidin-1-ium-1-yl)propan-2-imine
SMILESCC(C)=N[N+]1(C)CCCCC1
InChIInChI=1S/C9H19N2/c1-9(2)10-11(3)7-5-4-6-8-11/h4-8H2,1-3H3/q+1
InChIKeyCCPQRMUBIQLOFN-UHFFFAOYSA-N
MW155.26 g/mol
LogP2.01
Rot. Bonds1

About N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine

N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine (PubChem CID 123215959) has the molecular formula C9H19N2+ and a molecular weight of 155.26 g/mol. Its IUPAC name is N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine.

Molecular Properties

Compound NameN-(1-methylpiperidin-1-ium-1-yl)propan-2-imine
PubChem CID123215959
Molecular FormulaC9H19N2+
Molecular Weight155.26 g/mol
Exact Mass155.15
IUPAC NameN-(1-methylpiperidin-1-ium-1-yl)propan-2-imine
SMILESCC(C)=N[N+]1(C)CCCCC1
InChIInChI=1S/C9H19N2/c1-9(2)10-11(3)7-5-4-6-8-11/h4-8H2,1-3H3/q+1
InChIKeyCCPQRMUBIQLOFN-UHFFFAOYSA-N
XLogP2.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine?
The IUPAC name of N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine (CID 123215959) is N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine.
What is the SMILES notation for N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine?
The canonical SMILES for N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine is CC(C)=N[N+]1(C)CCCCC1.
What is the InChIKey of N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine?
The InChIKey is CCPQRMUBIQLOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2/c1-9(2)10-11(3)7-5-4-6-8-11/h4-8H2,1-3H3/q+1.
What are the key properties of N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine?
N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine has a molecular weight of 155.26 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-1-ium-1-yl)propan-2-imine is sourced from PubChem (CID 123215959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).