[2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium

C46H76N4O4+2 — CID 164614938

IUPAC[2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium
SMILESC=CCc1ccc(OCC[N+](C)(C)CC(=O)N(CCCC)CCCC)c(-c2ccc(OCC[N+](C)(C)CC(=O)N(CCCC)CCCC)c(CC=C)c2)c1
InChIInChI=1S/C46H76N4O4/c1-11-17-27-47(28-18-12-2)45(51)37-49(7,8)31-33-53-43-26-24-40(36-41(43)22-16-6)42-35-39(21-15-5)23-25-44(42)54-34-32-50(9,10)38-46(52)48(29-19-13-3)30-20-14-4/h15-16,23-26,35-36H,5-6,11-14,17-22,27-34,37-38H2,1-4,7-10H3/q+2
InChIKeyRQFWPLYFLLSAKD-UHFFFAOYSA-N
MW749.14 g/mol
LogP8.58
Rot. Bonds29

About [2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium

[2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium (PubChem CID 164614938) has the molecular formula C46H76N4O4+2 and a molecular weight of 749.14 g/mol. Its IUPAC name is [2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium
PubChem CID164614938
Molecular FormulaC46H76N4O4+2
Molecular Weight749.14 g/mol
Exact Mass748.59
IUPAC Name[2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium
SMILESC=CCc1ccc(OCC[N+](C)(C)CC(=O)N(CCCC)CCCC)c(-c2ccc(OCC[N+](C)(C)CC(=O)N(CCCC)CCCC)c(CC=C)c2)c1
InChIInChI=1S/C46H76N4O4/c1-11-17-27-47(28-18-12-2)45(51)37-49(7,8)31-33-53-43-26-24-40(36-41(43)22-16-6)42-35-39(21-15-5)23-25-44(42)54-34-32-50(9,10)38-46(52)48(29-19-13-3)30-20-14-4/h15-16,23-26,35-36H,5-6,11-14,17-22,27-34,37-38H2,1-4,7-10H3/q+2
InChIKeyRQFWPLYFLLSAKD-UHFFFAOYSA-N
XLogP8.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.14
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
4-(2-dodecoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 155030696
3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium
CID 164617096
[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate
CID 45269977
bis(10-bromodecyl(triphenyl)phosphanium);1,10-dibromodecane;2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol;10-[4-(2-hydroxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]decyl-triphenylphosphanium;2-prop-2-enyl-4-(5-prop-2-enyl-2-undecoxyphenyl)phenol;triphenyl-[10-[2-prop-2-enyl-4-(5-prop-2-enyl-2-undecoxyphenyl)phenoxy]decyl]phosphanium;hexabromide
CID 161260000
N,N-diethyl-2-(4-prop-2-enyl-2-propoxyphenoxy)acetamide
CID 3026092
2,3-difluoro-1-[3-fluoro-4-(4-prop-2-enylphenyl)phenyl]-4-heptoxybenzene
CID 20621635
4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 11857938
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
4-(2-propan-2-yloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 54756875
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586

Frequently Asked Questions

What is the IUPAC name of [2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium?
The IUPAC name of [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) is [2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium.
What is the SMILES notation for [2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium?
The canonical SMILES for [2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium is C=CCc1ccc(OCC[N+](C)(C)CC(=O)N(CCCC)CCCC)c(-c2ccc(OCC[N+](C)(C)CC(=O)N(CCCC)CCCC)c(CC=C)c2)c1.
What is the InChIKey of [2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium?
The InChIKey is RQFWPLYFLLSAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76N4O4/c1-11-17-27-47(28-18-12-2)45(51)37-49(7,8)31-33-53-43-26-24-40(36-41(43)22-16-6)42-35-39(21-15-5)23-25-44(42)54-34-32-50(9,10)38-46(52)48(29-19-13-3)30-20-14-4/h15-16,23-26,35-36H,5-6,11-14,17-22,27-34,37-38H2,1-4,7-10H3/q+2.
What are the key properties of [2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium?
[2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium has a molecular weight of 749.14 g/mol, XLogP of 8.58, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 164614938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).