4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium

C17H28N2O+2 — CID 5175463

IUPAC4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
SMILESCc1ccccc1C[NH+]1CCC([NH+]2CCOCC2)CC1
InChIInChI=1S/C17H26N2O/c1-15-4-2-3-5-16(15)14-18-8-6-17(7-9-18)19-10-12-20-13-11-19/h2-5,17H,6-14H2,1H3/p+2
InChIKeyKXGMNHNWWDFSBZ-UHFFFAOYSA-P
MW276.42 g/mol
LogP-0.54
Rot. Bonds3

About 4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium

4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium (PubChem CID 5175463) has the molecular formula C17H28N2O+2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium.

Molecular Properties

Compound Name4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
PubChem CID5175463
Molecular FormulaC17H28N2O+2
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
SMILESCc1ccccc1C[NH+]1CCC([NH+]2CCOCC2)CC1
InChIInChI=1S/C17H26N2O/c1-15-4-2-3-5-16(15)14-18-8-6-17(7-9-18)19-10-12-20-13-11-19/h2-5,17H,6-14H2,1H3/p+2
InChIKeyKXGMNHNWWDFSBZ-UHFFFAOYSA-P
XLogP-0.54
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium?
The IUPAC name of 4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium (CID 5175463) is 4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium.
What is the SMILES notation for 4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium?
The canonical SMILES for 4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium is Cc1ccccc1C[NH+]1CCC([NH+]2CCOCC2)CC1.
What is the InChIKey of 4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium?
The InChIKey is KXGMNHNWWDFSBZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H26N2O/c1-15-4-2-3-5-16(15)14-18-8-6-17(7-9-18)19-10-12-20-13-11-19/h2-5,17H,6-14H2,1H3/p+2.
What are the key properties of 4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium?
4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium has a molecular weight of 276.42 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium is sourced from PubChem (CID 5175463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).