[1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide

C23H41INO3+ — CID 126957638

IUPAC[1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide
SMILESCCCCCCCCCCC(C(=O)c1ccc(OC)c(OC)c1)[N+](C)(C)C.I
InChIInChI=1S/C23H40NO3.HI/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6;/h16-18,20H,7-15H2,1-6H3;1H/q+1;
InChIKeyRYHCHUUGRTYGLZ-UHFFFAOYSA-N
MW506.49 g/mol
LogP6.11
Rot. Bonds14

About [1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide

[1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide (PubChem CID 126957638) has the molecular formula C23H41INO3+ and a molecular weight of 506.49 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide
PubChem CID126957638
Molecular FormulaC23H41INO3+
Molecular Weight506.49 g/mol
Exact Mass506.21
IUPAC Name[1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide
SMILESCCCCCCCCCCC(C(=O)c1ccc(OC)c(OC)c1)[N+](C)(C)C.I
InChIInChI=1S/C23H40NO3.HI/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6;/h16-18,20H,7-15H2,1-6H3;1H/q+1;
InChIKeyRYHCHUUGRTYGLZ-UHFFFAOYSA-N
XLogP6.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 116574532
ethyl 2-(3,4-dimethoxybenzoyl)pentanoate
CID 83038880
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
butan-1-amine;3,4-dimethoxybenzoyl chloride
CID 159626817
1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride
CID 11716875
4-butoxy-3-methoxybenzamide
CID 47102628
4-methoxy-3-pentoxybenzamide
CID 82041442
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
propan-2-yl 3-methoxy-4-octadecoxybenzoate
CID 170945921

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide (CID 126957638) is [1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide is CCCCCCCCCCC(C(=O)c1ccc(OC)c(OC)c1)[N+](C)(C)C.I.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide?
The InChIKey is RYHCHUUGRTYGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40NO3.HI/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6;/h16-18,20H,7-15H2,1-6H3;1H/q+1;.
What are the key properties of [1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide?
[1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide has a molecular weight of 506.49 g/mol, XLogP of 6.11, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide is sourced from PubChem (CID 126957638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).