4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide

C28H33ClINO — CID 11801019

IUPAC4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide
SMILESC[N+]1(CCCC(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)cc2)CC1.[I-]
InChIInChI=1S/C28H33ClNO.HI/c1-30(21-18-28(31,19-22-30)25-14-16-26(29)17-15-25)20-8-13-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24;/h2-7,9-12,14-17,27,31H,8,13,18-22H2,1H3;1H/q+1;/p-1
InChIKeyOMBCQJUCJZOCAQ-UHFFFAOYSA-M
MW561.94 g/mol
LogP3.38
Rot. Bonds7

About 4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide

4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide (PubChem CID 11801019) has the molecular formula C28H33ClINO and a molecular weight of 561.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide
PubChem CID11801019
Molecular FormulaC28H33ClINO
Molecular Weight561.94 g/mol
Exact Mass561.13
IUPAC Name4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide
SMILESC[N+]1(CCCC(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)cc2)CC1.[I-]
InChIInChI=1S/C28H33ClNO.HI/c1-30(21-18-28(31,19-22-30)25-14-16-26(29)17-15-25)20-8-13-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24;/h2-7,9-12,14-17,27,31H,8,13,18-22H2,1H3;1H/q+1;/p-1
InChIKeyOMBCQJUCJZOCAQ-UHFFFAOYSA-M
XLogP3.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.94
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide?
The IUPAC name of 4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide (CID 11801019) is 4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide.
What is the SMILES notation for 4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide?
The canonical SMILES for 4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide is C[N+]1(CCCC(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)cc2)CC1.[I-].
What is the InChIKey of 4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide?
The InChIKey is OMBCQJUCJZOCAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33ClNO.HI/c1-30(21-18-28(31,19-22-30)25-14-16-26(29)17-15-25)20-8-13-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24;/h2-7,9-12,14-17,27,31H,8,13,18-22H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide?
4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide has a molecular weight of 561.94 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol iodide is sourced from PubChem (CID 11801019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).