trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide

C28H53NO — CID 88722679

IUPACtrimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide
SMILESCCCCCCCCCCCCCCCCCCc1cccc(C[N+](C)(C)C)c1.[OH-]
InChIInChI=1S/C28H52N.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-23-21-24-28(25-27)26-29(2,3)4;/h21,23-25H,5-20,22,26H2,1-4H3;1H2/q+1;/p-1
InChIKeyREGDFSVCINKUHS-UHFFFAOYSA-M
MW419.74 g/mol
LogP8.52
Rot. Bonds19

About trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide

trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide (PubChem CID 88722679) has the molecular formula C28H53NO and a molecular weight of 419.74 g/mol. Its IUPAC name is trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide.

Molecular Properties

Compound Nametrimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide
PubChem CID88722679
Molecular FormulaC28H53NO
Molecular Weight419.74 g/mol
Exact Mass419.41
IUPAC Nametrimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide
SMILESCCCCCCCCCCCCCCCCCCc1cccc(C[N+](C)(C)C)c1.[OH-]
InChIInChI=1S/C28H52N.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-23-21-24-28(25-27)26-29(2,3)4;/h21,23-25H,5-20,22,26H2,1-4H3;1H2/q+1;/p-1
InChIKeyREGDFSVCINKUHS-UHFFFAOYSA-M
XLogP8.52
TPSA30.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 58.52
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'}

Analyze trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-di(tetradecyl)benzene
CID 91053224
1-benzyl-3-pentadecylbenzene
CID 173121378
cadmium(2+);bis(3-hexylphenolate)
CID 101292510
barium(2+);bis(3-octylphenolate)
CID 101292599
1-(iodomethyl)-3-pentylbenzene
CID 89328512
2-(3-pentylphenyl)ethanol
CID 163236984
dodecylbenzene;sulfane
CID 20560423
1-chloro-3-octylbenzene
CID 11458768
3-docosylaniline
CID 139654071
1,3-bis[(4-dodecylphenyl)methyl]benzene
CID 58298682
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide?
The IUPAC name of trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide (CID 88722679) is trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide.
What is the SMILES notation for trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide?
The canonical SMILES for trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide is CCCCCCCCCCCCCCCCCCc1cccc(C[N+](C)(C)C)c1.[OH-].
What is the InChIKey of trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide?
The InChIKey is REGDFSVCINKUHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H52N.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-23-21-24-28(25-27)26-29(2,3)4;/h21,23-25H,5-20,22,26H2,1-4H3;1H2/q+1;/p-1.
What are the key properties of trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide?
trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide has a molecular weight of 419.74 g/mol, XLogP of 8.52, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide is sourced from PubChem (CID 88722679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).