trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride

C19H31ClN2O2 — CID 17103

IUPACtrimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride
SMILESCc1cc(OC(=O)N2CCCCC2)c(C(C)C)cc1[N+](C)(C)C.[Cl-]
InChIInChI=1S/C19H31N2O2.ClH/c1-14(2)16-13-17(21(4,5)6)15(3)12-18(16)23-19(22)20-10-8-7-9-11-20;/h12-14H,7-11H2,1-6H3;1H/q+1;/p-1
InChIKeyOEIMUIRJKDWCPO-UHFFFAOYSA-M
MW354.92 g/mol
LogP1.30
Rot. Bonds3

About trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride

trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride (PubChem CID 17103) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride
PubChem CID17103
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC Nametrimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride
SMILESCc1cc(OC(=O)N2CCCCC2)c(C(C)C)cc1[N+](C)(C)C.[Cl-]
InChIInChI=1S/C19H31N2O2.ClH/c1-14(2)16-13-17(21(4,5)6)15(3)12-18(16)23-19(22)20-10-8-7-9-11-20;/h12-14H,7-11H2,1-6H3;1H/q+1;/p-1
InChIKeyOEIMUIRJKDWCPO-UHFFFAOYSA-M
XLogP1.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride?
The IUPAC name of trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride (CID 17103) is trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride?
The canonical SMILES for trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride is Cc1cc(OC(=O)N2CCCCC2)c(C(C)C)cc1[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride?
The InChIKey is OEIMUIRJKDWCPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H31N2O2.ClH/c1-14(2)16-13-17(21(4,5)6)15(3)12-18(16)23-19(22)20-10-8-7-9-11-20;/h12-14H,7-11H2,1-6H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride?
trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride has a molecular weight of 354.92 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium chloride is sourced from PubChem (CID 17103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).