(1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide

C25H30INO5 — CID 10437574

IUPAC(1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide
SMILESCCCCCCOc1c(OC)cc(C(=O)Oc2ccc3c(ccc[n+]3C)c2)cc1OC.[I-]
InChIInChI=1S/C25H30NO5.HI/c1-5-6-7-8-14-30-24-22(28-3)16-19(17-23(24)29-4)25(27)31-20-11-12-21-18(15-20)10-9-13-26(21)2;/h9-13,15-17H,5-8,14H2,1-4H3;1H/q+1;/p-1
InChIKeyATJKSQLROOSVPY-UHFFFAOYSA-M
MW551.42 g/mol
LogP1.86
Rot. Bonds10

About (1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide

(1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide (PubChem CID 10437574) has the molecular formula C25H30INO5 and a molecular weight of 551.42 g/mol. Its IUPAC name is (1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide.

Molecular Properties

Compound Name(1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide
PubChem CID10437574
Molecular FormulaC25H30INO5
Molecular Weight551.42 g/mol
Exact Mass551.12
IUPAC Name(1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide
SMILESCCCCCCOc1c(OC)cc(C(=O)Oc2ccc3c(ccc[n+]3C)c2)cc1OC.[I-]
InChIInChI=1S/C25H30NO5.HI/c1-5-6-7-8-14-30-24-22(28-3)16-19(17-23(24)29-4)25(27)31-20-11-12-21-18(15-20)10-9-13-26(21)2;/h9-13,15-17H,5-8,14H2,1-4H3;1H/q+1;/p-1
InChIKeyATJKSQLROOSVPY-UHFFFAOYSA-M
XLogP1.86
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide?
The IUPAC name of (1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide (CID 10437574) is (1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide.
What is the SMILES notation for (1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide?
The canonical SMILES for (1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide is CCCCCCOc1c(OC)cc(C(=O)Oc2ccc3c(ccc[n+]3C)c2)cc1OC.[I-].
What is the InChIKey of (1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide?
The InChIKey is ATJKSQLROOSVPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30NO5.HI/c1-5-6-7-8-14-30-24-22(28-3)16-19(17-23(24)29-4)25(27)31-20-11-12-21-18(15-20)10-9-13-26(21)2;/h9-13,15-17H,5-8,14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide?
(1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide has a molecular weight of 551.42 g/mol, XLogP of 1.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide is sourced from PubChem (CID 10437574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).