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

C20H33IN2 — CID 10224447

IUPAC(3aR,9bS)-1-methyl-6-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide
SMILESCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIInChI=1S/C20H33N2.HI/c1-3-4-5-6-7-8-14-22-15-9-10-18-19(22)12-11-17-13-16-21(2)20(17)18;/h9-10,15,17,20H,3-8,11-14,16H2,1-2H3;1H/q+1;/p-1/t17-,20+;/m1./s1
InChIKeyAHPFUCQZQRIDIC-XLCHORMMSA-M
MW428.40 g/mol
LogP1.28
Rot. Bonds7

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

(3aR,9bS)-1-methyl-6-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide (PubChem CID 10224447) has the molecular formula C20H33IN2 and a molecular weight of 428.40 g/mol. Its IUPAC name is (3aR,9bS)-1-methyl-6-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide.

Molecular Properties

Compound Name(3aR,9bS)-1-methyl-6-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide
PubChem CID10224447
Molecular FormulaC20H33IN2
Molecular Weight428.40 g/mol
Exact Mass428.17
IUPAC Name(3aR,9bS)-1-methyl-6-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide
SMILESCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIInChI=1S/C20H33N2.HI/c1-3-4-5-6-7-8-14-22-15-9-10-18-19(22)12-11-17-13-16-21(2)20(17)18;/h9-10,15,17,20H,3-8,11-14,16H2,1-2H3;1H/q+1;/p-1/t17-,20+;/m1./s1
InChIKeyAHPFUCQZQRIDIC-XLCHORMMSA-M
XLogP1.28
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.28
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-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
The IUPAC name of (3aR,9bS)-1-methyl-6-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide (CID 10224447) is (3aR,9bS)-1-methyl-6-octyl-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-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
The canonical SMILES for (3aR,9bS)-1-methyl-6-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide is CCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-].
What is the InChIKey of (3aR,9bS)-1-methyl-6-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
The InChIKey is AHPFUCQZQRIDIC-XLCHORMMSA-M. The full InChI is InChI=1S/C20H33N2.HI/c1-3-4-5-6-7-8-14-22-15-9-10-18-19(22)12-11-17-13-16-21(2)20(17)18;/h9-10,15,17,20H,3-8,11-14,16H2,1-2H3;1H/q+1;/p-1/t17-,20+;/m1./s1.
What are the key properties of (3aR,9bS)-1-methyl-6-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
(3aR,9bS)-1-methyl-6-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide has a molecular weight of 428.40 g/mol, XLogP of 1.28, 7 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-octyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide is sourced from PubChem (CID 10224447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).