1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one

C17H35N3O2+2 — CID 54411564

IUPAC1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one
SMILESCC(=O)CC1CCC[NH+](C)C1.CC(=O)CN1CC[NH+](C)CC1
InChIInChI=1S/C9H17NO.C8H16N2O/c1-8(11)6-9-4-3-5-10(2)7-9;1-8(11)7-10-5-3-9(2)4-6-10/h9H,3-7H2,1-2H3;3-7H2,1-2H3/p+2
InChIKeyVUMSXWMNBYWJDZ-UHFFFAOYSA-P
MW313.49 g/mol
LogP-1.70
Rot. Bonds4

About 1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one

1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one (PubChem CID 54411564) has the molecular formula C17H35N3O2+2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one
PubChem CID54411564
Molecular FormulaC17H35N3O2+2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Name1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one
SMILESCC(=O)CC1CCC[NH+](C)C1.CC(=O)CN1CC[NH+](C)CC1
InChIInChI=1S/C9H17NO.C8H16N2O/c1-8(11)6-9-4-3-5-10(2)7-9;1-8(11)7-10-5-3-9(2)4-6-10/h9H,3-7H2,1-2H3;3-7H2,1-2H3/p+2
InChIKeyVUMSXWMNBYWJDZ-UHFFFAOYSA-P
XLogP-1.70
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one?
The IUPAC name of 1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one (CID 54411564) is 1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one.
What is the SMILES notation for 1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one?
The canonical SMILES for 1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one is CC(=O)CC1CCC[NH+](C)C1.CC(=O)CN1CC[NH+](C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one?
The InChIKey is VUMSXWMNBYWJDZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H17NO.C8H16N2O/c1-8(11)6-9-4-3-5-10(2)7-9;1-8(11)7-10-5-3-9(2)4-6-10/h9H,3-7H2,1-2H3;3-7H2,1-2H3/p+2.
What are the key properties of 1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one?
1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one has a molecular weight of 313.49 g/mol, XLogP of -1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one is sourced from PubChem (CID 54411564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).