3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium

C27H41INO+ — CID 10651839

IUPAC3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
SMILESCOc1ccc(C[n+]2cccc(CCCCCCCCCCCCCCI)c2)cc1
InChIInChI=1S/C27H41INO/c1-30-27-19-17-26(18-20-27)24-29-22-14-16-25(23-29)15-12-10-8-6-4-2-3-5-7-9-11-13-21-28/h14,16-20,22-23H,2-13,15,21,24H2,1H3/q+1
InChIKeyHIFBMYMUWMSOKF-UHFFFAOYSA-N
MW522.54 g/mol
LogP7.69
Rot. Bonds17

About 3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium

3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium (PubChem CID 10651839) has the molecular formula C27H41INO+ and a molecular weight of 522.54 g/mol. Its IUPAC name is 3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
PubChem CID10651839
Molecular FormulaC27H41INO+
Molecular Weight522.54 g/mol
Exact Mass522.22
IUPAC Name3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
SMILESCOc1ccc(C[n+]2cccc(CCCCCCCCCCCCCCI)c2)cc1
InChIInChI=1S/C27H41INO/c1-30-27-19-17-26(18-20-27)24-29-22-14-16-25(23-29)15-12-10-8-6-4-2-3-5-7-9-11-13-21-28/h14,16-20,22-23H,2-13,15,21,24H2,1H3/q+1
InChIKeyHIFBMYMUWMSOKF-UHFFFAOYSA-N
XLogP7.69
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 169077655
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-ethyl-3-hexylpyridin-1-ium
CID 69392569
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131

Frequently Asked Questions

What is the IUPAC name of 3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
The IUPAC name of 3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium (CID 10651839) is 3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
The canonical SMILES for 3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium is COc1ccc(C[n+]2cccc(CCCCCCCCCCCCCCI)c2)cc1.
What is the InChIKey of 3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
The InChIKey is HIFBMYMUWMSOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41INO/c1-30-27-19-17-26(18-20-27)24-29-22-14-16-25(23-29)15-12-10-8-6-4-2-3-5-7-9-11-13-21-28/h14,16-20,22-23H,2-13,15,21,24H2,1H3/q+1.
What are the key properties of 3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium has a molecular weight of 522.54 g/mol, XLogP of 7.69, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 10651839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).