3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium

C19H37FN3+ — CID 174344634

IUPAC3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium
SMILESCN1CCC(C[N+]2(C)CCC(C3CCN(C)CC3)C(F)C2)CC1
InChIInChI=1S/C19H37FN3/c1-21-9-4-16(5-10-21)14-23(3)13-8-18(19(20)15-23)17-6-11-22(2)12-7-17/h16-19H,4-15H2,1-3H3/q+1
InChIKeyCBWVOEKRZHFFPH-UHFFFAOYSA-N
MW326.52 g/mol
LogP2.47
Rot. Bonds3

About 3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium

3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium (PubChem CID 174344634) has the molecular formula C19H37FN3+ and a molecular weight of 326.52 g/mol. Its IUPAC name is 3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium.

Molecular Properties

Compound Name3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium
PubChem CID174344634
Molecular FormulaC19H37FN3+
Molecular Weight326.52 g/mol
Exact Mass326.30
IUPAC Name3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium
SMILESCN1CCC(C[N+]2(C)CCC(C3CCN(C)CC3)C(F)C2)CC1
InChIInChI=1S/C19H37FN3/c1-21-9-4-16(5-10-21)14-23(3)13-8-18(19(20)15-23)17-6-11-22(2)12-7-17/h16-19H,4-15H2,1-3H3/q+1
InChIKeyCBWVOEKRZHFFPH-UHFFFAOYSA-N
XLogP2.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.52
LogP ≤ 52.47
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 3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium?
The IUPAC name of 3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium (CID 174344634) is 3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium.
What is the SMILES notation for 3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium?
The canonical SMILES for 3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium is CN1CCC(C[N+]2(C)CCC(C3CCN(C)CC3)C(F)C2)CC1.
What is the InChIKey of 3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium?
The InChIKey is CBWVOEKRZHFFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37FN3/c1-21-9-4-16(5-10-21)14-23(3)13-8-18(19(20)15-23)17-6-11-22(2)12-7-17/h16-19H,4-15H2,1-3H3/q+1.
What are the key properties of 3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium?
3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium has a molecular weight of 326.52 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-4-(1-methylpiperidin-4-yl)-1-[(1-methylpiperidin-4-yl)methyl]piperidin-1-ium is sourced from PubChem (CID 174344634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).