7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide

C29H33IN2O3 — CID 10940897

IUPAC7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESC[n+]1cccc(C(=O)OCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.[I-]
InChIInChI=1S/C29H33N2O3.HI/c1-30-17-10-13-26(22-30)29(32)33-20-9-4-2-3-8-18-31-19-16-25-21-27(14-15-28(25)31)34-23-24-11-6-5-7-12-24;/h5-7,10-17,19,21-22H,2-4,8-9,18,20,23H2,1H3;1H/q+1;/p-1
InChIKeyBUYABKFQDGJWKB-UHFFFAOYSA-M
MW584.50 g/mol
LogP2.86
Rot. Bonds12

About 7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide

7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide (PubChem CID 10940897) has the molecular formula C29H33IN2O3 and a molecular weight of 584.50 g/mol. Its IUPAC name is 7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Name7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide
PubChem CID10940897
Molecular FormulaC29H33IN2O3
Molecular Weight584.50 g/mol
Exact Mass584.15
IUPAC Name7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESC[n+]1cccc(C(=O)OCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.[I-]
InChIInChI=1S/C29H33N2O3.HI/c1-30-17-10-13-26(22-30)29(32)33-20-9-4-2-3-8-18-31-19-16-25-21-27(14-15-28(25)31)34-23-24-11-6-5-7-12-24;/h5-7,10-17,19,21-22H,2-4,8-9,18,20,23H2,1H3;1H/q+1;/p-1
InChIKeyBUYABKFQDGJWKB-UHFFFAOYSA-M
XLogP2.86
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.50
LogP ≤ 52.86
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 7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The IUPAC name of 7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide (CID 10940897) is 7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide.
What is the SMILES notation for 7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The canonical SMILES for 7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide is C[n+]1cccc(C(=O)OCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.[I-].
What is the InChIKey of 7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The InChIKey is BUYABKFQDGJWKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N2O3.HI/c1-30-17-10-13-26(22-30)29(32)33-20-9-4-2-3-8-18-31-19-16-25-21-27(14-15-28(25)31)34-23-24-11-6-5-7-12-24;/h5-7,10-17,19,21-22H,2-4,8-9,18,20,23H2,1H3;1H/q+1;/p-1.
What are the key properties of 7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide?
7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide has a molecular weight of 584.50 g/mol, XLogP of 2.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 10940897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).