(1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide

C22H40INO — CID 22748666

IUPAC(1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide
SMILESCCCCCCCCCCCCC(O)(c1ccccc1)[N+](C)(C)C.[I-]
InChIInChI=1S/C22H40NO.HI/c1-5-6-7-8-9-10-11-12-13-17-20-22(24,23(2,3)4)21-18-15-14-16-19-21;/h14-16,18-19,24H,5-13,17,20H2,1-4H3;1H/q+1;/p-1
InChIKeyYDOSPARIEQBZRQ-UHFFFAOYSA-M
MW461.47 g/mol
LogP2.85
Rot. Bonds13

About (1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide

(1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide (PubChem CID 22748666) has the molecular formula C22H40INO and a molecular weight of 461.47 g/mol. Its IUPAC name is (1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide
PubChem CID22748666
Molecular FormulaC22H40INO
Molecular Weight461.47 g/mol
Exact Mass461.22
IUPAC Name(1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide
SMILESCCCCCCCCCCCCC(O)(c1ccccc1)[N+](C)(C)C.[I-]
InChIInChI=1S/C22H40NO.HI/c1-5-6-7-8-9-10-11-12-13-17-20-22(24,23(2,3)4)21-18-15-14-16-19-21;/h14-16,18-19,24H,5-13,17,20H2,1-4H3;1H/q+1;/p-1
InChIKeyYDOSPARIEQBZRQ-UHFFFAOYSA-M
XLogP2.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-phenyltetradecan-5-ol
CID 175223116
5-phenylundecan-5-ol
CID 175525363
15-phenylnonacosan-15-ylbenzene
CID 141310981
10-phenylnonadecane-1,10-diol
CID 159665017
2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol
CID 151575532
1,1-diphenyldodecan-1-amine
CID 19925745
5-butylhexadecan-5-ylbenzene
CID 173084700
1-methoxy-2-phenylheptan-2-ol
CID 103465294
1,1-difluoroheptylbenzene
CID 12070547
1,1,1-triphenyl-2-sulfanylheptan-2-ol
CID 129116461
2-nonyl-2-phenylpropanedioic acid
CID 70554602
1-diethoxyphosphoryl-1-phenyldodecan-1-ol
CID 135062703

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide?
The IUPAC name of (1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide (CID 22748666) is (1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide.
What is the SMILES notation for (1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide?
The canonical SMILES for (1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide is CCCCCCCCCCCCC(O)(c1ccccc1)[N+](C)(C)C.[I-].
What is the InChIKey of (1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide?
The InChIKey is YDOSPARIEQBZRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40NO.HI/c1-5-6-7-8-9-10-11-12-13-17-20-22(24,23(2,3)4)21-18-15-14-16-19-21;/h14-16,18-19,24H,5-13,17,20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide?
(1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide has a molecular weight of 461.47 g/mol, XLogP of 2.85, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide is sourced from PubChem (CID 22748666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).