2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide

C26H38INO5 — CID 10415639

IUPAC2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide
SMILESCCCCCCOc1c(OC)cc(C(=O)Oc2ccc(CC[N+](C)(C)C)cc2)cc1OC.[I-]
InChIInChI=1S/C26H38NO5.HI/c1-7-8-9-10-17-31-25-23(29-5)18-21(19-24(25)30-6)26(28)32-22-13-11-20(12-14-22)15-16-27(2,3)4;/h11-14,18-19H,7-10,15-17H2,1-6H3;1H/q+1;/p-1
InChIKeyMSRGJABDFXKIHO-UHFFFAOYSA-M
MW571.50 g/mol
LogP2.13
Rot. Bonds13

About 2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide

2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide (PubChem CID 10415639) has the molecular formula C26H38INO5 and a molecular weight of 571.50 g/mol. Its IUPAC name is 2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide
PubChem CID10415639
Molecular FormulaC26H38INO5
Molecular Weight571.50 g/mol
Exact Mass571.18
IUPAC Name2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide
SMILESCCCCCCOc1c(OC)cc(C(=O)Oc2ccc(CC[N+](C)(C)C)cc2)cc1OC.[I-]
InChIInChI=1S/C26H38NO5.HI/c1-7-8-9-10-17-31-25-23(29-5)18-21(19-24(25)30-6)26(28)32-22-13-11-20(12-14-22)15-16-27(2,3)4;/h11-14,18-19H,7-10,15-17H2,1-6H3;1H/q+1;/p-1
InChIKeyMSRGJABDFXKIHO-UHFFFAOYSA-M
XLogP2.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 52.13
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
(1-methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide
CID 10437574
(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate
CID 18848445
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide (CID 10415639) is 2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide is CCCCCCOc1c(OC)cc(C(=O)Oc2ccc(CC[N+](C)(C)C)cc2)cc1OC.[I-].
What is the InChIKey of 2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide?
The InChIKey is MSRGJABDFXKIHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38NO5.HI/c1-7-8-9-10-17-31-25-23(29-5)18-21(19-24(25)30-6)26(28)32-22-13-11-20(12-14-22)15-16-27(2,3)4;/h11-14,18-19H,7-10,15-17H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide?
2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide has a molecular weight of 571.50 g/mol, XLogP of 2.13, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hexoxy-3,5-dimethoxybenzoyl)oxyphenyl]ethyl-trimethylazanium iodide is sourced from PubChem (CID 10415639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).