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

C9H11ClNO5S2+ — CID 88623682

IUPACperchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate
SMILESO=C(O[Cl+3]([O-])([O-])[O-])C1CC[N+](=c2sccs2)CC1
InChIInChI=1S/C9H11ClNO5S2/c12-8(16-10(13,14)15)7-1-3-11(4-2-7)9-17-5-6-18-9/h5-7H,1-4H2/q+1
InChIKeyPZXYQTHPBVOUOR-UHFFFAOYSA-N
MW312.78 g/mol
LogP-2.57
Rot. Bonds2

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

perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate (PubChem CID 88623682) has the molecular formula C9H11ClNO5S2+ and a molecular weight of 312.78 g/mol. Its IUPAC name is perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameperchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate
PubChem CID88623682
Molecular FormulaC9H11ClNO5S2+
Molecular Weight312.78 g/mol
Exact Mass311.98
IUPAC Nameperchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate
SMILESO=C(O[Cl+3]([O-])([O-])[O-])C1CC[N+](=c2sccs2)CC1
InChIInChI=1S/C9H11ClNO5S2/c12-8(16-10(13,14)15)7-1-3-11(4-2-7)9-17-5-6-18-9/h5-7H,1-4H2/q+1
InChIKeyPZXYQTHPBVOUOR-UHFFFAOYSA-N
XLogP-2.57
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 5-2.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Piperidinium, 1-(1,3-dithiol-2-ylidene)-4-(ethoxycarbonyl)-, perchlorate
CID 3064478
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
1-(1,3-Dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid
CID 14127468

Frequently Asked Questions

What is the IUPAC name of perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate?
The IUPAC name of perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate (CID 88623682) is perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate.
What is the SMILES notation for perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate?
The canonical SMILES for perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate is O=C(O[Cl+3]([O-])([O-])[O-])C1CC[N+](=c2sccs2)CC1.
What is the InChIKey of perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate?
The InChIKey is PZXYQTHPBVOUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClNO5S2/c12-8(16-10(13,14)15)7-1-3-11(4-2-7)9-17-5-6-18-9/h5-7H,1-4H2/q+1.
What are the key properties of perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate?
perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate has a molecular weight of 312.78 g/mol, XLogP of -2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 88623682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).