3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium

C36H70N2O4P+ — CID 155522693

IUPAC3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCNC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIInChI=1S/C36H69N2O4P/c1-12-15-16-17-18-19-20-21-22-23-26-38(10,11)27-24-25-37-34(43(40,41-13-2)42-14-3)30-28-31(35(4,5)6)33(39)32(29-30)36(7,8)9/h28-29,34,37H,12-27H2,1-11H3/p+1
InChIKeyIIUPSVKGZRKXSQ-UHFFFAOYSA-O
MW625.94 g/mol
LogP10.23
Rot. Bonds22

About 3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium

3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium (PubChem CID 155522693) has the molecular formula C36H70N2O4P+ and a molecular weight of 625.94 g/mol. Its IUPAC name is 3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium
PubChem CID155522693
Molecular FormulaC36H70N2O4P+
Molecular Weight625.94 g/mol
Exact Mass625.51
IUPAC Name3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCNC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIInChI=1S/C36H69N2O4P/c1-12-15-16-17-18-19-20-21-22-23-26-38(10,11)27-24-25-37-34(43(40,41-13-2)42-14-3)30-28-31(35(4,5)6)33(39)32(29-30)36(7,8)9/h28-29,34,37H,12-27H2,1-11H3/p+1
InChIKeyIIUPSVKGZRKXSQ-UHFFFAOYSA-O
XLogP10.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.94
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol
CID 135392030
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium
CID 3487243
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
[4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid
CID 139062429
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
2,6-ditert-butyl-4-[(R)-diethoxyphosphoryl(piperidin-1-yl)methyl]phenol
CID 94776369
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium?
The IUPAC name of 3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium (CID 155522693) is 3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium.
What is the SMILES notation for 3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium?
The canonical SMILES for 3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCCNC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC.
What is the InChIKey of 3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium?
The InChIKey is IIUPSVKGZRKXSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H69N2O4P/c1-12-15-16-17-18-19-20-21-22-23-26-38(10,11)27-24-25-37-34(43(40,41-13-2)42-14-3)30-28-31(35(4,5)6)33(39)32(29-30)36(7,8)9/h28-29,34,37H,12-27H2,1-11H3/p+1.
What are the key properties of 3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium?
3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium has a molecular weight of 625.94 g/mol, XLogP of 10.23, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium is sourced from PubChem (CID 155522693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).