1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride

C26H53ClN2 — CID 11568143

IUPAC1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride
SMILESCCCCCCCCCCCCCCC[N+]1(C)CCC(C2CCNCC2)CC1.[Cl-]
InChIInChI=1S/C26H53N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28(2)23-18-26(19-24-28)25-16-20-27-21-17-25;/h25-27H,3-24H2,1-2H3;1H/q+1;/p-1
InChIKeyKWCGQPMVBRBAJR-UHFFFAOYSA-M
MW429.18 g/mol
LogP3.94
Rot. Bonds15

About 1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride

1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride (PubChem CID 11568143) has the molecular formula C26H53ClN2 and a molecular weight of 429.18 g/mol. Its IUPAC name is 1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride.

Molecular Properties

Compound Name1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride
PubChem CID11568143
Molecular FormulaC26H53ClN2
Molecular Weight429.18 g/mol
Exact Mass428.39
IUPAC Name1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride
SMILESCCCCCCCCCCCCCCC[N+]1(C)CCC(C2CCNCC2)CC1.[Cl-]
InChIInChI=1S/C26H53N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28(2)23-18-26(19-24-28)25-16-20-27-21-17-25;/h25-27H,3-24H2,1-2H3;1H/q+1;/p-1
InChIKeyKWCGQPMVBRBAJR-UHFFFAOYSA-M
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.18
LogP ≤ 53.94
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride?
The IUPAC name of 1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride (CID 11568143) is 1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride.
What is the SMILES notation for 1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride?
The canonical SMILES for 1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride is CCCCCCCCCCCCCCC[N+]1(C)CCC(C2CCNCC2)CC1.[Cl-].
What is the InChIKey of 1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride?
The InChIKey is KWCGQPMVBRBAJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H53N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28(2)23-18-26(19-24-28)25-16-20-27-21-17-25;/h25-27H,3-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride?
1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride has a molecular weight of 429.18 g/mol, XLogP of 3.94, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-pentadecyl-4-piperidin-4-ylpiperidin-1-ium chloride is sourced from PubChem (CID 11568143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).