[2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium

C19H32NO4S+ — CID 174665221

IUPAC[2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium
SMILESCC(C)=CCC[C@H](C)CCOS(=O)(=O)c1ccc(O)cc1[N+](C)(C)C
InChIInChI=1S/C19H31NO4S/c1-15(2)8-7-9-16(3)12-13-24-25(22,23)19-11-10-17(21)14-18(19)20(4,5)6/h8,10-11,14,16H,7,9,12-13H2,1-6H3/p+1/t16-/m0/s1
InChIKeyABFZUAVVVZWICW-INIZCTEOSA-O
MW370.54 g/mol
LogP4.07
Rot. Bonds9

About [2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium

[2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium (PubChem CID 174665221) has the molecular formula C19H32NO4S+ and a molecular weight of 370.54 g/mol. Its IUPAC name is [2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium
PubChem CID174665221
Molecular FormulaC19H32NO4S+
Molecular Weight370.54 g/mol
Exact Mass370.20
IUPAC Name[2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium
SMILESCC(C)=CCC[C@H](C)CCOS(=O)(=O)c1ccc(O)cc1[N+](C)(C)C
InChIInChI=1S/C19H31NO4S/c1-15(2)8-7-9-16(3)12-13-24-25(22,23)19-11-10-17(21)14-18(19)20(4,5)6/h8,10-11,14,16H,7,9,12-13H2,1-6H3/p+1/t16-/m0/s1
InChIKeyABFZUAVVVZWICW-INIZCTEOSA-O
XLogP4.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(6R)-8,8-bis[(3R)-3,7-dimethyloct-6-enoxy]-2,6-dimethyloct-2-ene
CID 87863892
3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598
[(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate
CID 11218919
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
bis(3,7-dimethyloct-6-enoxy)methanediol
CID 18544976
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate
CID 11326547
3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate
CID 142486298
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 68597070
aniline;3,7-dimethyloct-6-enyl formate
CID 174848880

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium?
The IUPAC name of [2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium (CID 174665221) is [2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium.
What is the SMILES notation for [2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium?
The canonical SMILES for [2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium is CC(C)=CCC[C@H](C)CCOS(=O)(=O)c1ccc(O)cc1[N+](C)(C)C.
What is the InChIKey of [2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium?
The InChIKey is ABFZUAVVVZWICW-INIZCTEOSA-O. The full InChI is InChI=1S/C19H31NO4S/c1-15(2)8-7-9-16(3)12-13-24-25(22,23)19-11-10-17(21)14-18(19)20(4,5)6/h8,10-11,14,16H,7,9,12-13H2,1-6H3/p+1/t16-/m0/s1.
What are the key properties of [2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium?
[2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium has a molecular weight of 370.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium is sourced from PubChem (CID 174665221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).