4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide

C21H28ClIN2 — CID 3030300

IUPAC4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide
SMILESCC(C)[N+]1(C)CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.[I-]
InChIInChI=1S/C21H28ClN2.HI/c1-17(2)24(3)15-13-23(14-16-24)21(18-7-5-4-6-8-18)19-9-11-20(22)12-10-19;/h4-12,17,21H,13-16H2,1-3H3;1H/q+1;/p-1
InChIKeyPZLQZSYBWGWCBG-UHFFFAOYSA-M
MW470.83 g/mol
LogP1.60
Rot. Bonds4

About 4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide

4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide (PubChem CID 3030300) has the molecular formula C21H28ClIN2 and a molecular weight of 470.83 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide
PubChem CID3030300
Molecular FormulaC21H28ClIN2
Molecular Weight470.83 g/mol
Exact Mass470.10
IUPAC Name4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide
SMILESCC(C)[N+]1(C)CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.[I-]
InChIInChI=1S/C21H28ClN2.HI/c1-17(2)24(3)15-13-23(14-16-24)21(18-7-5-4-6-8-18)19-9-11-20(22)12-10-19;/h4-12,17,21H,13-16H2,1-3H3;1H/q+1;/p-1
InChIKeyPZLQZSYBWGWCBG-UHFFFAOYSA-M
XLogP1.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.83
LogP ≤ 51.60
H-Bond Donors ≤ 50
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

1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030230
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
CID 123286407
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
CID 160506934
1-[bis(4-chlorophenyl)methyl]-4-methylpiperazine;dihydrochloride
CID 3065514
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
(E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 66918222
1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium
CID 3030341

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide?
The IUPAC name of 4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide (CID 3030300) is 4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide.
What is the SMILES notation for 4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide?
The canonical SMILES for 4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide is CC(C)[N+]1(C)CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.[I-].
What is the InChIKey of 4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide?
The InChIKey is PZLQZSYBWGWCBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28ClN2.HI/c1-17(2)24(3)15-13-23(14-16-24)21(18-7-5-4-6-8-18)19-9-11-20(22)12-10-19;/h4-12,17,21H,13-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide?
4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide has a molecular weight of 470.83 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide is sourced from PubChem (CID 3030300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).