2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol

C30H46NO2S+ — CID 123237228

IUPAC2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol
SMILESCCCCCCCCCCCC(=O)Cc1ccccc1C=O.Cc1cc(C)[n+](CCS)c(C)c1
InChIInChI=1S/C20H30O2.C10H15NS/c1-2-3-4-5-6-7-8-9-10-15-20(22)16-18-13-11-12-14-19(18)17-21;1-8-6-9(2)11(4-5-12)10(3)7-8/h11-14,17H,2-10,15-16H2,1H3;6-7H,4-5H2,1-3H3/p+1
InChIKeyQEGHGVHIKRETKV-UHFFFAOYSA-O
MW484.77 g/mol
LogP7.36
Rot. Bonds15

About 2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol

2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol (PubChem CID 123237228) has the molecular formula C30H46NO2S+ and a molecular weight of 484.77 g/mol. Its IUPAC name is 2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol
PubChem CID123237228
Molecular FormulaC30H46NO2S+
Molecular Weight484.77 g/mol
Exact Mass484.32
IUPAC Name2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol
SMILESCCCCCCCCCCCC(=O)Cc1ccccc1C=O.Cc1cc(C)[n+](CCS)c(C)c1
InChIInChI=1S/C20H30O2.C10H15NS/c1-2-3-4-5-6-7-8-9-10-15-20(22)16-18-13-11-12-14-19(18)17-21;1-8-6-9(2)11(4-5-12)10(3)7-8/h11-14,17H,2-10,15-16H2,1H3;6-7H,4-5H2,1-3H3/p+1
InChIKeyQEGHGVHIKRETKV-UHFFFAOYSA-O
XLogP7.36
TPSA38.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)heptan-2-one
CID 61055450
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
1-(2,4,6-trimethylphenyl)undecan-2-one
CID 114966039
1-(2-fluorophenyl)octan-2-one
CID 62620630
1-(2-chlorophenyl)decan-2-one
CID 63409482
1-(3,5-dimethylphenyl)undecan-2-one
CID 63409539
1-(2-methoxyphenyl)undecan-2-one
CID 63409598
1-phenylheptadecan-2-one
CID 12920609
2,3-dioctylbenzaldehyde
CID 175319778
1-(2-chloro-4-methylphenyl)octan-2-one
CID 106865282
1-(4-methylphenyl)undecan-2-one
CID 63409898
2-(3-chloro-2-oxopropyl)benzaldehyde
CID 170836637

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol?
The IUPAC name of 2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol (CID 123237228) is 2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol.
What is the SMILES notation for 2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol?
The canonical SMILES for 2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol is CCCCCCCCCCCC(=O)Cc1ccccc1C=O.Cc1cc(C)[n+](CCS)c(C)c1.
What is the InChIKey of 2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol?
The InChIKey is QEGHGVHIKRETKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30O2.C10H15NS/c1-2-3-4-5-6-7-8-9-10-15-20(22)16-18-13-11-12-14-19(18)17-21;1-8-6-9(2)11(4-5-12)10(3)7-8/h11-14,17H,2-10,15-16H2,1H3;6-7H,4-5H2,1-3H3/p+1.
What are the key properties of 2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol?
2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol has a molecular weight of 484.77 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol is sourced from PubChem (CID 123237228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).