1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium

C12H20NSe2+ — CID 102375377

IUPAC1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium
SMILESC1CC[N+](=C2[Se]C3CCCCC3[Se]2)CC1
InChIInChI=1S/C12H20NSe2/c1-4-8-13(9-5-1)12-14-10-6-2-3-7-11(10)15-12/h10-11H,1-9H2/q+1
InChIKeyMFRIPOJVMODCRR-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.11
Rot. Bonds

About 1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium

1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium (PubChem CID 102375377) has the molecular formula C12H20NSe2+ and a molecular weight of 336.22 g/mol. Its IUPAC name is 1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium.

Molecular Properties

Compound Name1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium
PubChem CID102375377
Molecular FormulaC12H20NSe2+
Molecular Weight336.22 g/mol
Exact Mass337.99
IUPAC Name1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium
SMILESC1CC[N+](=C2[Se]C3CCCCC3[Se]2)CC1
InChIInChI=1S/C12H20NSe2/c1-4-8-13(9-5-1)12-14-10-6-2-3-7-11(10)15-12/h10-11H,1-9H2/q+1
InChIKeyMFRIPOJVMODCRR-UHFFFAOYSA-N
XLogP2.11
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium with MolForge

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Related Compounds

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CID 6284880
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CID 98163445
1-(1,3-diselenol-2-ylidene)piperidin-1-ium hexafluorophosphate
CID 13128732
1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium
CID 12842033
1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium
CID 2781257
(6R)-7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 122419523
2-cyclohexylethenylcyclohexane
CID 4124459
25-oxabicyclo[22.1.0]pentacosane
CID 156633217
7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 88907444
cyclohexylcycloheptane
CID 524589
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclononylcycloicosane
CID 123187062

Frequently Asked Questions

What is the IUPAC name of 1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium?
The IUPAC name of 1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium (CID 102375377) is 1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium.
What is the SMILES notation for 1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium?
The canonical SMILES for 1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium is C1CC[N+](=C2[Se]C3CCCCC3[Se]2)CC1.
What is the InChIKey of 1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium?
The InChIKey is MFRIPOJVMODCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NSe2/c1-4-8-13(9-5-1)12-14-10-6-2-3-7-11(10)15-12/h10-11H,1-9H2/q+1.
What are the key properties of 1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium?
1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium has a molecular weight of 336.22 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium is sourced from PubChem (CID 102375377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).