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

C21H35IN2 — CID 10114254

IUPAC(3aR,9bS)-1-methyl-6-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide
SMILESCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIInChI=1S/C21H35N2.HI/c1-3-4-5-6-7-8-9-15-23-16-10-11-19-20(23)13-12-18-14-17-22(2)21(18)19;/h10-11,16,18,21H,3-9,12-15,17H2,1-2H3;1H/q+1;/p-1/t18-,21+;/m1./s1
InChIKeyUUICPZLEZYMKRE-WKOQGQMTSA-M
MW442.43 g/mol
LogP1.67
Rot. Bonds8

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

(3aR,9bS)-1-methyl-6-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide (PubChem CID 10114254) has the molecular formula C21H35IN2 and a molecular weight of 442.43 g/mol. Its IUPAC name is (3aR,9bS)-1-methyl-6-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide.

Molecular Properties

Compound Name(3aR,9bS)-1-methyl-6-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide
PubChem CID10114254
Molecular FormulaC21H35IN2
Molecular Weight442.43 g/mol
Exact Mass442.18
IUPAC Name(3aR,9bS)-1-methyl-6-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide
SMILESCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIInChI=1S/C21H35N2.HI/c1-3-4-5-6-7-8-9-15-23-16-10-11-19-20(23)13-12-18-14-17-22(2)21(18)19;/h10-11,16,18,21H,3-9,12-15,17H2,1-2H3;1H/q+1;/p-1/t18-,21+;/m1./s1
InChIKeyUUICPZLEZYMKRE-WKOQGQMTSA-M
XLogP1.67
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.67
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-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
The IUPAC name of (3aR,9bS)-1-methyl-6-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide (CID 10114254) is (3aR,9bS)-1-methyl-6-nonyl-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-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
The canonical SMILES for (3aR,9bS)-1-methyl-6-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide is CCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-].
What is the InChIKey of (3aR,9bS)-1-methyl-6-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
The InChIKey is UUICPZLEZYMKRE-WKOQGQMTSA-M. The full InChI is InChI=1S/C21H35N2.HI/c1-3-4-5-6-7-8-9-15-23-16-10-11-19-20(23)13-12-18-14-17-22(2)21(18)19;/h10-11,16,18,21H,3-9,12-15,17H2,1-2H3;1H/q+1;/p-1/t18-,21+;/m1./s1.
What are the key properties of (3aR,9bS)-1-methyl-6-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide?
(3aR,9bS)-1-methyl-6-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide has a molecular weight of 442.43 g/mol, XLogP of 1.67, 8 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-nonyl-2,3,3a,4,5,9b-hexahydropyrrolo[2,3-f]quinolin-6-ium iodide is sourced from PubChem (CID 10114254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).