3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium

C30H43N2O3+ — CID 164617096

IUPAC3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCCC[N+](C)(C)CC(=O)NCCCCC)c1
InChIInChI=1S/C30H42N2O3/c1-6-9-10-18-31-30(34)23-32(4,5)19-11-20-35-29-17-15-25(13-8-3)22-27(29)26-21-24(12-7-2)14-16-28(26)33/h7-8,14-17,21-22H,2-3,6,9-13,18-20,23H2,1,4-5H3,(H-,31,33,34)/p+1
InChIKeyBGYQQCAOAIBECM-UHFFFAOYSA-O
MW479.69 g/mol
LogP5.67
Rot. Bonds16

About 3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium

3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium (PubChem CID 164617096) has the molecular formula C30H43N2O3+ and a molecular weight of 479.69 g/mol. Its IUPAC name is 3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium.

Molecular Properties

Compound Name3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium
PubChem CID164617096
Molecular FormulaC30H43N2O3+
Molecular Weight479.69 g/mol
Exact Mass479.33
IUPAC Name3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCCC[N+](C)(C)CC(=O)NCCCCC)c1
InChIInChI=1S/C30H42N2O3/c1-6-9-10-18-31-30(34)23-32(4,5)19-11-20-35-29-17-15-25(13-8-3)22-27(29)26-21-24(12-7-2)14-16-28(26)33/h7-8,14-17,21-22H,2-3,6,9-13,18-20,23H2,1,4-5H3,(H-,31,33,34)/p+1
InChIKeyBGYQQCAOAIBECM-UHFFFAOYSA-O
XLogP5.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide
CID 164612806
2-[2-(10-hydroxydecoxy)-5-prop-2-enylphenyl]-4-prop-2-enylphenol
CID 54509125
4-(2-dodecoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 155030696
[2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium
CID 164614938
[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
CID 122212878
12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
CID 134154384
N-butyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 78767935
4-butyl-2-(5-butyl-2-hydroxyphenyl)phenol;2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
CID 69470587
3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid
CID 54012776
benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium
CID 7536
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propane-1,2-diol
CID 5319207

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium?
The IUPAC name of 3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium (CID 164617096) is 3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium.
What is the SMILES notation for 3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium?
The canonical SMILES for 3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium is C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCCC[N+](C)(C)CC(=O)NCCCCC)c1.
What is the InChIKey of 3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium?
The InChIKey is BGYQQCAOAIBECM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H42N2O3/c1-6-9-10-18-31-30(34)23-32(4,5)19-11-20-35-29-17-15-25(13-8-3)22-27(29)26-21-24(12-7-2)14-16-28(26)33/h7-8,14-17,21-22H,2-3,6,9-13,18-20,23H2,1,4-5H3,(H-,31,33,34)/p+1.
What are the key properties of 3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium?
3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium has a molecular weight of 479.69 g/mol, XLogP of 5.67, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium is sourced from PubChem (CID 164617096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).