(3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide

C23H39IN2 — CID 10227086

IUPAC(3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide
SMILESCCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIInChI=1S/C23H39N2.HI/c1-3-4-5-6-7-8-9-10-11-17-25-18-12-13-21-22(25)15-14-20-16-19-24(2)23(20)21;/h12-13,18,20,23H,3-11,14-17,19H2,1-2H3;1H/q+1;/p-1/t20-,23+;/m1./s1
InChIKeyQGFPTKXMIZTGOC-ZOLWKPHLSA-M
MW470.48 g/mol
LogP2.45
Rot. Bonds10

About (3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide

(3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide (PubChem CID 10227086) has the molecular formula C23H39IN2 and a molecular weight of 470.48 g/mol. Its IUPAC name is (3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide.

Molecular Properties

Compound Name(3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide
PubChem CID10227086
Molecular FormulaC23H39IN2
Molecular Weight470.48 g/mol
Exact Mass470.22
IUPAC Name(3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide
SMILESCCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIInChI=1S/C23H39N2.HI/c1-3-4-5-6-7-8-9-10-11-17-25-18-12-13-21-22(25)15-14-20-16-19-24(2)23(20)21;/h12-13,18,20,23H,3-11,14-17,19H2,1-2H3;1H/q+1;/p-1/t20-,23+;/m1./s1
InChIKeyQGFPTKXMIZTGOC-ZOLWKPHLSA-M
XLogP2.45
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
The IUPAC name of (3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide (CID 10227086) is (3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide.
What is the SMILES notation for (3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
The canonical SMILES for (3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide is CCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-].
What is the InChIKey of (3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
The InChIKey is QGFPTKXMIZTGOC-ZOLWKPHLSA-M. The full InChI is InChI=1S/C23H39N2.HI/c1-3-4-5-6-7-8-9-10-11-17-25-18-12-13-21-22(25)15-14-20-16-19-24(2)23(20)21;/h12-13,18,20,23H,3-11,14-17,19H2,1-2H3;1H/q+1;/p-1/t20-,23+;/m1./s1.
What are the key properties of (3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
(3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide has a molecular weight of 470.48 g/mol, XLogP of 2.45, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-1-methyl-6-undecyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide is sourced from PubChem (CID 10227086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).