1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium

C12H26N3O+ — CID 163794406

IUPAC1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium
SMILESC[N+]1(C)CCN(C2CC[N+](C)([O-])CC2)CC1
InChIInChI=1S/C12H26N3O/c1-14(2)10-6-13(7-11-14)12-4-8-15(3,16)9-5-12/h12H,4-11H2,1-3H3/q+1
InChIKeyNDXIAZGSNULVST-UHFFFAOYSA-N
MW228.36 g/mol
LogP0.49
Rot. Bonds1

About 1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium

1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium (PubChem CID 163794406) has the molecular formula C12H26N3O+ and a molecular weight of 228.36 g/mol. Its IUPAC name is 1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium
PubChem CID163794406
Molecular FormulaC12H26N3O+
Molecular Weight228.36 g/mol
Exact Mass228.21
IUPAC Name1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium
SMILESC[N+]1(C)CCN(C2CC[N+](C)([O-])CC2)CC1
InChIInChI=1S/C12H26N3O/c1-14(2)10-6-13(7-11-14)12-4-8-15(3,16)9-5-12/h12H,4-11H2,1-3H3/q+1
InChIKeyNDXIAZGSNULVST-UHFFFAOYSA-N
XLogP0.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium with MolForge

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Related Compounds

1-cyclopropyl-4-(1,1-dimethylpiperidin-1-ium-4-yl)piperazine
CID 70858397
4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium
CID 174984005
1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium
CID 123791277
2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 175622635
1-cyclopropyl-4-propan-2-ylpiperazine
CID 59855791
1,1-dimethylaziridin-1-ium iodide
CID 88764737
1-cyclopropyl-4-propan-2-ylpiperazine;ethane
CID 169164545
1-cyclopropyl-4-(1-iodopiperidin-4-yl)piperazine
CID 130391537
CID 175727151
CID 175727151
1-cyclopropylpiperidine
CID 10909573
1-cyclopropyl-4-(3-methylbutan-2-yl)piperazine
CID 138669145
4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
CID 3038760

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium?
The IUPAC name of 1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium (CID 163794406) is 1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium.
What is the SMILES notation for 1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium?
The canonical SMILES for 1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium is C[N+]1(C)CCN(C2CC[N+](C)([O-])CC2)CC1.
What is the InChIKey of 1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium?
The InChIKey is NDXIAZGSNULVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N3O/c1-14(2)10-6-13(7-11-14)12-4-8-15(3,16)9-5-12/h12H,4-11H2,1-3H3/q+1.
What are the key properties of 1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium?
1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium has a molecular weight of 228.36 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium is sourced from PubChem (CID 163794406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).