4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium

C20H31NO6S2 — CID 161079800

IUPAC4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1.O=C(O)c1ccc([O-])c(O)c1
InChIInChI=1S/C13H26NO2S2.C7H6O4/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;8-5-2-1-4(7(10)11)3-6(5)9/h12H,4-11H2,1-3H3;1-3,8-9H,(H,10,11)/q+1;/p-1/t12-;/m1./s1
InChIKeyUFTMPXNDHAQDRM-UTONKHPSSA-M
MW445.60 g/mol
LogP3.11
Rot. Bonds9

About 4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium

4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium (PubChem CID 161079800) has the molecular formula C20H31NO6S2 and a molecular weight of 445.60 g/mol. Its IUPAC name is 4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
PubChem CID161079800
Molecular FormulaC20H31NO6S2
Molecular Weight445.60 g/mol
Exact Mass445.16
IUPAC Name4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1.O=C(O)c1ccc([O-])c(O)c1
InChIInChI=1S/C13H26NO2S2.C7H6O4/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;8-5-2-1-4(7(10)11)3-6(5)9/h12H,4-11H2,1-3H3;1-3,8-9H,(H,10,11)/q+1;/p-1/t12-;/m1./s1
InChIKeyUFTMPXNDHAQDRM-UTONKHPSSA-M
XLogP3.11
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
CID 158465655
11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate
CID 178179210
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate
CID 58537684
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
CID 162665736
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium?
The IUPAC name of 4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium (CID 161079800) is 4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium.
What is the SMILES notation for 4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium?
The canonical SMILES for 4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1.O=C(O)c1ccc([O-])c(O)c1.
What is the InChIKey of 4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium?
The InChIKey is UFTMPXNDHAQDRM-UTONKHPSSA-M. The full InChI is InChI=1S/C13H26NO2S2.C7H6O4/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;8-5-2-1-4(7(10)11)3-6(5)9/h12H,4-11H2,1-3H3;1-3,8-9H,(H,10,11)/q+1;/p-1/t12-;/m1./s1.
What are the key properties of 4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium?
4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium has a molecular weight of 445.60 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium is sourced from PubChem (CID 161079800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).