[3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium

C22H30NO3S+ — CID 89198370

IUPAC[3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium
SMILESC=C/C=C\c1sc2c(C)c(C)c(OCC(O)C[N+](C)(C)C)cc2c(=O)c1C
InChIInChI=1S/C22H30NO3S/c1-8-9-10-20-16(4)21(25)18-11-19(14(2)15(3)22(18)27-20)26-13-17(24)12-23(5,6)7/h8-11,17,24H,1,12-13H2,2-7H3/q+1/b10-9-
InChIKeyYUDMLRNIFIBUJB-KTKRTIGZSA-N
MW388.55 g/mol
LogP3.83
Rot. Bonds7

About [3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium

[3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium (PubChem CID 89198370) has the molecular formula C22H30NO3S+ and a molecular weight of 388.55 g/mol. Its IUPAC name is [3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium
PubChem CID89198370
Molecular FormulaC22H30NO3S+
Molecular Weight388.55 g/mol
Exact Mass388.19
IUPAC Name[3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium
SMILESC=C/C=C\c1sc2c(C)c(C)c(OCC(O)C[N+](C)(C)C)cc2c(=O)c1C
InChIInChI=1S/C22H30NO3S/c1-8-9-10-20-16(4)21(25)18-11-19(14(2)15(3)22(18)27-20)26-13-17(24)12-23(5,6)7/h8-11,17,24H,1,12-13H2,2-7H3/q+1/b10-9-
InChIKeyYUDMLRNIFIBUJB-KTKRTIGZSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane
CID 157063668
[3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride
CID 66588849
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940353
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601
[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
CID 6543364
butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride
CID 139891195
2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane
CID 143369504
(2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride
CID 172827450
1-[(2-bromo-4,5-dimethyl-1,3-benzothiazol-6-yl)oxy]propan-2-ol
CID 134181291
3-[2-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 66896080
3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one
CID 145321768
[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium (CID 89198370) is [3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium is C=C/C=C\c1sc2c(C)c(C)c(OCC(O)C[N+](C)(C)C)cc2c(=O)c1C.
What is the InChIKey of [3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium?
The InChIKey is YUDMLRNIFIBUJB-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H30NO3S/c1-8-9-10-20-16(4)21(25)18-11-19(14(2)15(3)22(18)27-20)26-13-17(24)12-23(5,6)7/h8-11,17,24H,1,12-13H2,2-7H3/q+1/b10-9-.
What are the key properties of [3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium?
[3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium has a molecular weight of 388.55 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 89198370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).