2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one

C22H41N4O2+ — CID 56843921

IUPAC2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(C(=O)CCC2CCCCN2C)CC1)[N+]1(C)CCCCC1
InChIInChI=1S/C22H41N4O2/c1-19(26(3)17-7-4-8-18-26)22(28)25-15-13-24(14-16-25)21(27)11-10-20-9-5-6-12-23(20)2/h19-20H,4-18H2,1-3H3/q+1
InChIKeyXCGWLPYLHPCMSS-UHFFFAOYSA-N
MW393.60 g/mol
LogP1.94
Rot. Bonds5

About 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one

2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one (PubChem CID 56843921) has the molecular formula C22H41N4O2+ and a molecular weight of 393.60 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one
PubChem CID56843921
Molecular FormulaC22H41N4O2+
Molecular Weight393.60 g/mol
Exact Mass393.32
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(C(=O)CCC2CCCCN2C)CC1)[N+]1(C)CCCCC1
InChIInChI=1S/C22H41N4O2/c1-19(26(3)17-7-4-8-18-26)22(28)25-15-13-24(14-16-25)21(27)11-10-20-9-5-6-12-23(20)2/h19-20H,4-18H2,1-3H3/q+1
InChIKeyXCGWLPYLHPCMSS-UHFFFAOYSA-N
XLogP1.94
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one (CID 56843921) is 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one is CC(C(=O)N1CCN(C(=O)CCC2CCCCN2C)CC1)[N+]1(C)CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one?
The InChIKey is XCGWLPYLHPCMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N4O2/c1-19(26(3)17-7-4-8-18-26)22(28)25-15-13-24(14-16-25)21(27)11-10-20-9-5-6-12-23(20)2/h19-20H,4-18H2,1-3H3/q+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one?
2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one has a molecular weight of 393.60 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56843921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).