2-(3-methylphenoxy)ethyl-tri(nonyl)azanium

C36H68NO+ — CID 21333683

IUPAC2-(3-methylphenoxy)ethyl-tri(nonyl)azanium
SMILESCCCCCCCCC[N+](CCCCCCCCC)(CCCCCCCCC)CCOc1cccc(C)c1
InChIInChI=1S/C36H68NO/c1-5-8-11-14-17-20-23-29-37(30-24-21-18-15-12-9-6-2,31-25-22-19-16-13-10-7-3)32-33-38-36-28-26-27-35(4)34-36/h26-28,34H,5-25,29-33H2,1-4H3/q+1
InChIKeyRLSLNBVRKUMTRU-UHFFFAOYSA-N
MW530.95 g/mol
LogP11.44
Rot. Bonds28

About 2-(3-methylphenoxy)ethyl-tri(nonyl)azanium

2-(3-methylphenoxy)ethyl-tri(nonyl)azanium (PubChem CID 21333683) has the molecular formula C36H68NO+ and a molecular weight of 530.95 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl-tri(nonyl)azanium.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl-tri(nonyl)azanium
PubChem CID21333683
Molecular FormulaC36H68NO+
Molecular Weight530.95 g/mol
Exact Mass530.53
IUPAC Name2-(3-methylphenoxy)ethyl-tri(nonyl)azanium
SMILESCCCCCCCCC[N+](CCCCCCCCC)(CCCCCCCCC)CCOc1cccc(C)c1
InChIInChI=1S/C36H68NO/c1-5-8-11-14-17-20-23-29-37(30-24-21-18-15-12-9-6-2,31-25-22-19-16-13-10-7-3)32-33-38-36-28-26-27-35(4)34-36/h26-28,34H,5-25,29-33H2,1-4H3/q+1
InChIKeyRLSLNBVRKUMTRU-UHFFFAOYSA-N
XLogP11.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.95
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-(3-methylphenoxy)ethyl-trioctylazanium
CID 21333684
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
N-[3-(3-methylphenoxy)propyl]hexan-1-amine
CID 82097595
1-methyl-3-[(Z)-undec-4-enoxy]benzene
CID 143691460
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
1,3-dihexadecoxybenzene
CID 12686834
N-butyl-6-(3-methylphenoxy)hexan-1-amine
CID 2249508
cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
CID 21333855

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl-tri(nonyl)azanium?
The IUPAC name of 2-(3-methylphenoxy)ethyl-tri(nonyl)azanium (CID 21333683) is 2-(3-methylphenoxy)ethyl-tri(nonyl)azanium.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl-tri(nonyl)azanium?
The canonical SMILES for 2-(3-methylphenoxy)ethyl-tri(nonyl)azanium is CCCCCCCCC[N+](CCCCCCCCC)(CCCCCCCCC)CCOc1cccc(C)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl-tri(nonyl)azanium?
The InChIKey is RLSLNBVRKUMTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68NO/c1-5-8-11-14-17-20-23-29-37(30-24-21-18-15-12-9-6-2,31-25-22-19-16-13-10-7-3)32-33-38-36-28-26-27-35(4)34-36/h26-28,34H,5-25,29-33H2,1-4H3/q+1.
What are the key properties of 2-(3-methylphenoxy)ethyl-tri(nonyl)azanium?
2-(3-methylphenoxy)ethyl-tri(nonyl)azanium has a molecular weight of 530.95 g/mol, XLogP of 11.44, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl-tri(nonyl)azanium is sourced from PubChem (CID 21333683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).