butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide

C19H28INO — CID 158490821

IUPACbutyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide
SMILESCCCC[N+](C)(C)CCC(O)c1cccc2ccccc12.[I-]
InChIInChI=1S/C19H28NO.HI/c1-4-5-14-20(2,3)15-13-19(21)18-12-8-10-16-9-6-7-11-17(16)18;/h6-12,19,21H,4-5,13-15H2,1-3H3;1H/q+1;/p-1
InChIKeyAXGXYAQGWXPVQE-UHFFFAOYSA-M
MW413.34 g/mol
LogP1.14
Rot. Bonds7

About butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide

butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide (PubChem CID 158490821) has the molecular formula C19H28INO and a molecular weight of 413.34 g/mol. Its IUPAC name is butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide.

Molecular Properties

Compound Namebutyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide
PubChem CID158490821
Molecular FormulaC19H28INO
Molecular Weight413.34 g/mol
Exact Mass413.12
IUPAC Namebutyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide
SMILESCCCC[N+](C)(C)CCC(O)c1cccc2ccccc12.[I-]
InChIInChI=1S/C19H28NO.HI/c1-4-5-14-20(2,3)15-13-19(21)18-12-8-10-16-9-6-7-11-17(16)18;/h6-12,19,21H,4-5,13-15H2,1-3H3;1H/q+1;/p-1
InChIKeyAXGXYAQGWXPVQE-UHFFFAOYSA-M
XLogP1.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-naphthalen-1-ylpropan-1-ol
CID 10877844
(2-hydroxy-2-naphthalen-1-ylethyl)-trimethylazanium
CID 91999379
(1S)-1-naphthalen-1-ylpropane-1,3-diol
CID 154706330
1-isoquinolin-8-ylpentan-1-ol
CID 103138987
5-chloro-1-naphthalen-1-ylpentan-1-ol
CID 102525591
5-methoxy-1-naphthalen-1-ylpentan-1-ol
CID 112754213
1-isoquinolin-4-ylpentan-1-ol
CID 63938213
2-naphthalen-1-ylhexan-1-ol
CID 57029231
N-(3-hydroxy-3-naphthalen-1-ylpropyl)butanamide
CID 90524322
1-tetracosan-9-ylnaphthalene
CID 175897855
1-hexadecan-6-ylnaphthalene
CID 14029925
1-decan-5-ylnaphthalene
CID 14029915

Frequently Asked Questions

What is the IUPAC name of butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide?
The IUPAC name of butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide (CID 158490821) is butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide.
What is the SMILES notation for butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide?
The canonical SMILES for butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide is CCCC[N+](C)(C)CCC(O)c1cccc2ccccc12.[I-].
What is the InChIKey of butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide?
The InChIKey is AXGXYAQGWXPVQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28NO.HI/c1-4-5-14-20(2,3)15-13-19(21)18-12-8-10-16-9-6-7-11-17(16)18;/h6-12,19,21H,4-5,13-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide?
butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide has a molecular weight of 413.34 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide is sourced from PubChem (CID 158490821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).