1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide

C18H34I2N2 — CID 154810955

IUPAC1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide
SMILESC[N+]1(C2CC3CC([N+]4(C)CCCC4)CC3C2)CCCC1.[I-].[I-]
InChIInChI=1S/C18H34N2.2HI/c1-19(7-3-4-8-19)17-11-15-13-18(14-16(15)12-17)20(2)9-5-6-10-20;;/h15-18H,3-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyNEVXCHOXZUNYMZ-UHFFFAOYSA-L
MW532.29 g/mol
LogP-2.97
Rot. Bonds2

About 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide

1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide (PubChem CID 154810955) has the molecular formula C18H34I2N2 and a molecular weight of 532.29 g/mol. Its IUPAC name is 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide
PubChem CID154810955
Molecular FormulaC18H34I2N2
Molecular Weight532.29 g/mol
Exact Mass532.08
IUPAC Name1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide
SMILESC[N+]1(C2CC3CC([N+]4(C)CCCC4)CC3C2)CCCC1.[I-].[I-]
InChIInChI=1S/C18H34N2.2HI/c1-19(7-3-4-8-19)17-11-15-13-18(14-16(15)12-17)20(2)9-5-6-10-20;;/h15-18H,3-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyNEVXCHOXZUNYMZ-UHFFFAOYSA-L
XLogP-2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.29
LogP ≤ 5-2.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide
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1-cycloheptyl-1-methyl-1,4-diazepan-1-ium
CID 22055632
(6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one
CID 124784782
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide?
The IUPAC name of 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide (CID 154810955) is 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide.
What is the SMILES notation for 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide?
The canonical SMILES for 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide is C[N+]1(C2CC3CC([N+]4(C)CCCC4)CC3C2)CCCC1.[I-].[I-].
What is the InChIKey of 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide?
The InChIKey is NEVXCHOXZUNYMZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H34N2.2HI/c1-19(7-3-4-8-19)17-11-15-13-18(14-16(15)12-17)20(2)9-5-6-10-20;;/h15-18H,3-14H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide?
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide has a molecular weight of 532.29 g/mol, XLogP of -2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrrolidin-1-ium diiodide is sourced from PubChem (CID 154810955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).