ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate

C11H16ClNO6S2 — CID 3064478

IUPACethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate
SMILESCCOC(=O)C1CC[N+](=c2sccs2)CC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H16NO2S2.ClHO4/c1-2-14-10(13)9-3-5-12(6-4-9)11-15-7-8-16-11;2-1(3,4)5/h7-9H,2-6H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHNTJBDFPUIPYNA-UHFFFAOYSA-M
MW357.84 g/mol
LogP-3.20
Rot. Bonds2

About ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate

ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate (PubChem CID 3064478) has the molecular formula C11H16ClNO6S2 and a molecular weight of 357.84 g/mol. Its IUPAC name is ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate.

Molecular Properties

Compound Nameethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate
PubChem CID3064478
Molecular FormulaC11H16ClNO6S2
Molecular Weight357.84 g/mol
Exact Mass357.01
IUPAC Nameethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate
SMILESCCOC(=O)C1CC[N+](=c2sccs2)CC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H16NO2S2.ClHO4/c1-2-14-10(13)9-3-5-12(6-4-9)11-15-7-8-16-11;2-1(3,4)5/h7-9H,2-6H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHNTJBDFPUIPYNA-UHFFFAOYSA-M
XLogP-3.20
TPSA121.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate
CID 3064479
1-(1,3-Dithiol-2-ylidene)-4-carboxypiperidinium perchlorate
CID 14127467
Perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate
CID 88623682
Ethyl 1-[2-[(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate
CID 143885970

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate?
The IUPAC name of ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate (CID 3064478) is ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate.
What is the SMILES notation for ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate?
The canonical SMILES for ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate is CCOC(=O)C1CC[N+](=c2sccs2)CC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate?
The InChIKey is HNTJBDFPUIPYNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16NO2S2.ClHO4/c1-2-14-10(13)9-3-5-12(6-4-9)11-15-7-8-16-11;2-1(3,4)5/h7-9H,2-6H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate?
ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate has a molecular weight of 357.84 g/mol, XLogP of -3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate perchlorate is sourced from PubChem (CID 3064478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).