4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide

C24H34INO5 — CID 10370136

IUPAC4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide
SMILESCCCCCCOc1c(OC)cc(C(=O)OCCCC[n+]2ccccc2)cc1OC.[I-]
InChIInChI=1S/C24H34NO5.HI/c1-4-5-6-11-16-29-23-21(27-2)18-20(19-22(23)28-3)24(26)30-17-12-10-15-25-13-8-7-9-14-25;/h7-9,13-14,18-19H,4-6,10-12,15-17H2,1-3H3;1H/q+1;/p-1
InChIKeyBFEBCOPQIBLELO-UHFFFAOYSA-M
MW543.44 g/mol
LogP1.59
Rot. Bonds14

About 4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide

4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide (PubChem CID 10370136) has the molecular formula C24H34INO5 and a molecular weight of 543.44 g/mol. Its IUPAC name is 4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide.

Molecular Properties

Compound Name4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide
PubChem CID10370136
Molecular FormulaC24H34INO5
Molecular Weight543.44 g/mol
Exact Mass543.15
IUPAC Name4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide
SMILESCCCCCCOc1c(OC)cc(C(=O)OCCCC[n+]2ccccc2)cc1OC.[I-]
InChIInChI=1S/C24H34NO5.HI/c1-4-5-6-11-16-29-23-21(27-2)18-20(19-22(23)28-3)24(26)30-17-12-10-15-25-13-8-7-9-14-25;/h7-9,13-14,18-19H,4-6,10-12,15-17H2,1-3H3;1H/q+1;/p-1
InChIKeyBFEBCOPQIBLELO-UHFFFAOYSA-M
XLogP1.59
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.44
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide?
The IUPAC name of 4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide (CID 10370136) is 4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide.
What is the SMILES notation for 4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide?
The canonical SMILES for 4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide is CCCCCCOc1c(OC)cc(C(=O)OCCCC[n+]2ccccc2)cc1OC.[I-].
What is the InChIKey of 4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide?
The InChIKey is BFEBCOPQIBLELO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34NO5.HI/c1-4-5-6-11-16-29-23-21(27-2)18-20(19-22(23)28-3)24(26)30-17-12-10-15-25-13-8-7-9-14-25;/h7-9,13-14,18-19H,4-6,10-12,15-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide?
4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide has a molecular weight of 543.44 g/mol, XLogP of 1.59, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide is sourced from PubChem (CID 10370136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).