1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

C18H36NO2+ — CID 909088

IUPAC1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESC[C@@H](C[C@H]1OC[C@@H](C[N+]2(C)CCCCC2)O1)CC(C)(C)C
InChIInChI=1S/C18H36NO2/c1-15(12-18(2,3)4)11-17-20-14-16(21-17)13-19(5)9-7-6-8-10-19/h15-17H,6-14H2,1-5H3/q+1/t15-,16+,17-/m0/s1
InChIKeyNBLWOKORNFBCIG-BBWFWOEESA-N
MW298.49 g/mol
LogP3.82
Rot. Bonds5

About 1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (PubChem CID 909088) has the molecular formula C18H36NO2+ and a molecular weight of 298.49 g/mol. Its IUPAC name is 1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
PubChem CID909088
Molecular FormulaC18H36NO2+
Molecular Weight298.49 g/mol
Exact Mass298.27
IUPAC Name1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESC[C@@H](C[C@H]1OC[C@@H](C[N+]2(C)CCCCC2)O1)CC(C)(C)C
InChIInChI=1S/C18H36NO2/c1-15(12-18(2,3)4)11-17-20-14-16(21-17)13-19(5)9-7-6-8-10-19/h15-17H,6-14H2,1-5H3/q+1/t15-,16+,17-/m0/s1
InChIKeyNBLWOKORNFBCIG-BBWFWOEESA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 7098393
1-[[(2S,4S)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 1378756
1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium
CID 940345
1-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium
CID 940344
1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium
CID 99736881
4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium
CID 751982
1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium
CID 21254458
1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 751995
4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide
CID 21236631
2-ethyloxirane;oxirane;3,5,5-trimethylhexan-1-ol
CID 170852286
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
(2R)-2-(2,2-dimethylpropyl)oxirane
CID 15053925

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (CID 909088) is 1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is C[C@@H](C[C@H]1OC[C@@H](C[N+]2(C)CCCCC2)O1)CC(C)(C)C.
What is the InChIKey of 1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The InChIKey is NBLWOKORNFBCIG-BBWFWOEESA-N. The full InChI is InChI=1S/C18H36NO2/c1-15(12-18(2,3)4)11-17-20-14-16(21-17)13-19(5)9-7-6-8-10-19/h15-17H,6-14H2,1-5H3/q+1/t15-,16+,17-/m0/s1.
What are the key properties of 1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium has a molecular weight of 298.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 909088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).