9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide

C31H37IN2O3 — CID 11124916

IUPAC9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESC[n+]1cccc(C(=O)OCCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.[I-]
InChIInChI=1S/C31H37N2O3.HI/c1-32-19-12-15-28(24-32)31(34)35-22-11-6-4-2-3-5-10-20-33-21-18-27-23-29(16-17-30(27)33)36-25-26-13-8-7-9-14-26;/h7-9,12-19,21,23-24H,2-6,10-11,20,22,25H2,1H3;1H/q+1;/p-1
InChIKeyPSAYPJWZPGBWPS-UHFFFAOYSA-M
MW612.55 g/mol
LogP3.64
Rot. Bonds14

About 9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide

9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide (PubChem CID 11124916) has the molecular formula C31H37IN2O3 and a molecular weight of 612.55 g/mol. Its IUPAC name is 9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Name9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide
PubChem CID11124916
Molecular FormulaC31H37IN2O3
Molecular Weight612.55 g/mol
Exact Mass612.18
IUPAC Name9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESC[n+]1cccc(C(=O)OCCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.[I-]
InChIInChI=1S/C31H37N2O3.HI/c1-32-19-12-15-28(24-32)31(34)35-22-11-6-4-2-3-5-10-20-33-21-18-27-23-29(16-17-30(27)33)36-25-26-13-8-7-9-14-26;/h7-9,12-19,21,23-24H,2-6,10-11,20,22,25H2,1H3;1H/q+1;/p-1
InChIKeyPSAYPJWZPGBWPS-UHFFFAOYSA-M
XLogP3.64
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The IUPAC name of 9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide (CID 11124916) is 9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide.
What is the SMILES notation for 9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The canonical SMILES for 9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide is C[n+]1cccc(C(=O)OCCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.[I-].
What is the InChIKey of 9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The InChIKey is PSAYPJWZPGBWPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37N2O3.HI/c1-32-19-12-15-28(24-32)31(34)35-22-11-6-4-2-3-5-10-20-33-21-18-27-23-29(16-17-30(27)33)36-25-26-13-8-7-9-14-26;/h7-9,12-19,21,23-24H,2-6,10-11,20,22,25H2,1H3;1H/q+1;/p-1.
What are the key properties of 9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide?
9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide has a molecular weight of 612.55 g/mol, XLogP of 3.64, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 11124916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).