1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate

C9H12ClNO6S2 — CID 14127467

IUPAC1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate
SMILESO=C(O)C1CC[N+](=c2sccs2)CC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H11NO2S2.ClHO4/c11-8(12)7-1-3-10(4-2-7)9-13-5-6-14-9;2-1(3,4)5/h5-7H,1-4H2;(H,2,3,4,5)
InChIKeyOBBSFCJZNRZILU-UHFFFAOYSA-N
MW329.78 g/mol
LogP-3.68
Rot. Bonds1

About 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate

1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate (PubChem CID 14127467) has the molecular formula C9H12ClNO6S2 and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate.

Molecular Properties

Compound Name1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate
PubChem CID14127467
Molecular FormulaC9H12ClNO6S2
Molecular Weight329.78 g/mol
Exact Mass328.98
IUPAC Name1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate
SMILESO=C(O)C1CC[N+](=c2sccs2)CC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H11NO2S2.ClHO4/c11-8(12)7-1-3-10(4-2-7)9-13-5-6-14-9;2-1(3,4)5/h5-7H,1-4H2;(H,2,3,4,5)
InChIKeyOBBSFCJZNRZILU-UHFFFAOYSA-N
XLogP-3.68
TPSA132.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 5-3.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate?
The IUPAC name of 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate (CID 14127467) is 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate.
What is the SMILES notation for 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate?
The canonical SMILES for 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate is O=C(O)C1CC[N+](=c2sccs2)CC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate?
The InChIKey is OBBSFCJZNRZILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2.ClHO4/c11-8(12)7-1-3-10(4-2-7)9-13-5-6-14-9;2-1(3,4)5/h5-7H,1-4H2;(H,2,3,4,5).
What are the key properties of 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate?
1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate has a molecular weight of 329.78 g/mol, XLogP of -3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid perchlorate is sourced from PubChem (CID 14127467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).