tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium

C52H100NO3+ — CID 102393754

IUPACtripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
SMILESCCCCCCCCCCCCOc1cc(C[N+](CCC)(CCC)CCC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C52H100NO3/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/h46-47H,7-45,48H2,1-6H3/q+1
InChIKeyHTVRTYVVKVYKHI-UHFFFAOYSA-N
MW787.38 g/mol
LogP17.13
Rot. Bonds44

About tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium

tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium (PubChem CID 102393754) has the molecular formula C52H100NO3+ and a molecular weight of 787.38 g/mol. Its IUPAC name is tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium.

Molecular Properties

Compound Nametripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
PubChem CID102393754
Molecular FormulaC52H100NO3+
Molecular Weight787.38 g/mol
Exact Mass786.77
IUPAC Nametripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
SMILESCCCCCCCCCCCCOc1cc(C[N+](CCC)(CCC)CCC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C52H100NO3/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/h46-47H,7-45,48H2,1-6H3/q+1
InChIKeyHTVRTYVVKVYKHI-UHFFFAOYSA-N
XLogP17.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.38
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 88898595
diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102579842
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
(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
5-ethenyl-1,2,3-trihexoxybenzene
CID 132596911
1,2,3-tributoxy-5-butylbenzene
CID 91807962

Frequently Asked Questions

What is the IUPAC name of tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
The IUPAC name of tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium (CID 102393754) is tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium.
What is the SMILES notation for tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
The canonical SMILES for tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium is CCCCCCCCCCCCOc1cc(C[N+](CCC)(CCC)CCC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
The InChIKey is HTVRTYVVKVYKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100NO3/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/h46-47H,7-45,48H2,1-6H3/q+1.
What are the key properties of tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium has a molecular weight of 787.38 g/mol, XLogP of 17.13, 44 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium is sourced from PubChem (CID 102393754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).