2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide

C17H28INO — CID 13143900

IUPAC2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide
SMILESCCCCCC1CC(c2ccc(C)cc2)[N+](C)(C)O1.[I-]
InChIInChI=1S/C17H28NO.HI/c1-5-6-7-8-16-13-17(18(3,4)19-16)15-11-9-14(2)10-12-15;/h9-12,16-17H,5-8,13H2,1-4H3;1H/q+1;/p-1
InChIKeyMSZLNRPNJOBYCA-UHFFFAOYSA-M
MW389.32 g/mol
LogP1.40
Rot. Bonds5

About 2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide

2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide (PubChem CID 13143900) has the molecular formula C17H28INO and a molecular weight of 389.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide
PubChem CID13143900
Molecular FormulaC17H28INO
Molecular Weight389.32 g/mol
Exact Mass389.12
IUPAC Name2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide
SMILESCCCCCC1CC(c2ccc(C)cc2)[N+](C)(C)O1.[I-]
InChIInChI=1S/C17H28NO.HI/c1-5-6-7-8-16-13-17(18(3,4)19-16)15-11-9-14(2)10-12-15;/h9-12,16-17H,5-8,13H2,1-4H3;1H/q+1;/p-1
InChIKeyMSZLNRPNJOBYCA-UHFFFAOYSA-M
XLogP1.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-6-pentyloxan-4-ol
CID 101106475
5-(4-methylphenyl)-2-pentyloxane
CID 21248084
(4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 98766627
(2S,5S)-N-butyl-2,5-bis(4-methylphenyl)phospholan-1-amine
CID 134344236
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
6-(4-methylphenyl)-3-octyloxan-2-one
CID 21247555
2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867836
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870
formaldehyde;hexane;1,4-xylene
CID 143308406
4-[(3R,5S)-5-hexyloxolan-3-yl]phenol
CID 139607830
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide?
The IUPAC name of 2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide (CID 13143900) is 2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide.
What is the SMILES notation for 2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide?
The canonical SMILES for 2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide is CCCCCC1CC(c2ccc(C)cc2)[N+](C)(C)O1.[I-].
What is the InChIKey of 2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide?
The InChIKey is MSZLNRPNJOBYCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H28NO.HI/c1-5-6-7-8-16-13-17(18(3,4)19-16)15-11-9-14(2)10-12-15;/h9-12,16-17H,5-8,13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide?
2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide has a molecular weight of 389.32 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide is sourced from PubChem (CID 13143900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).