tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium

C52H94NO3+ — CID 88898595

IUPACtris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium
SMILESC=CC[N+](CC=C)(CC=C)Cc1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1
InChIInChI=1S/C52H94NO3/c1-7-13-16-19-22-25-28-31-34-37-43-54-50-46-49(48-53(40-10-4,41-11-5)42-12-6)47-51(55-44-38-35-32-29-26-23-20-17-14-8-2)52(50)56-45-39-36-33-30-27-24-21-18-15-9-3/h10-12,46-47H,4-9,13-45,48H2,1-3H3/q+1
InChIKeyWUXBYXBGICPEPZ-UHFFFAOYSA-N
MW781.33 g/mol
LogP16.46
Rot. Bonds44

About tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium

tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium (PubChem CID 88898595) has the molecular formula C52H94NO3+ and a molecular weight of 781.33 g/mol. Its IUPAC name is tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium.

Molecular Properties

Compound Nametris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium
PubChem CID88898595
Molecular FormulaC52H94NO3+
Molecular Weight781.33 g/mol
Exact Mass780.72
IUPAC Nametris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium
SMILESC=CC[N+](CC=C)(CC=C)Cc1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1
InChIInChI=1S/C52H94NO3/c1-7-13-16-19-22-25-28-31-34-37-43-54-50-46-49(48-53(40-10-4,41-11-5)42-12-6)47-51(55-44-38-35-32-29-26-23-20-17-14-8-2)52(50)56-45-39-36-33-30-27-24-21-18-15-9-3/h10-12,46-47H,4-9,13-45,48H2,1-3H3/q+1
InChIKeyWUXBYXBGICPEPZ-UHFFFAOYSA-N
XLogP16.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.33
LogP ≤ 516.46
H-Bond Donors ≤ 50
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

(3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium
CID 88898594
tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102393754
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102579842
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-ethenyl-1,2,3-trihexoxybenzene
CID 132596911
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120

Frequently Asked Questions

What is the IUPAC name of tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
The IUPAC name of tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium (CID 88898595) is tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium.
What is the SMILES notation for tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
The canonical SMILES for tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium is C=CC[N+](CC=C)(CC=C)Cc1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1.
What is the InChIKey of tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
The InChIKey is WUXBYXBGICPEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H94NO3/c1-7-13-16-19-22-25-28-31-34-37-43-54-50-46-49(48-53(40-10-4,41-11-5)42-12-6)47-51(55-44-38-35-32-29-26-23-20-17-14-8-2)52(50)56-45-39-36-33-30-27-24-21-18-15-9-3/h10-12,46-47H,4-9,13-45,48H2,1-3H3/q+1.
What are the key properties of tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium has a molecular weight of 781.33 g/mol, XLogP of 16.46, 44 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium is sourced from PubChem (CID 88898595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).