4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide

C22H31IN2 — CID 3030230

IUPAC4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide
SMILESCC[N+]1(C(C)C)CCN(C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C22H31N2.HI/c1-4-24(19(2)3)17-15-23(16-18-24)22(20-11-7-5-8-12-20)21-13-9-6-10-14-21;/h5-14,19,22H,4,15-18H2,1-3H3;1H/q+1;/p-1
InChIKeyIDBFPEBAUGDAMN-UHFFFAOYSA-M
MW450.41 g/mol
LogP1.34
Rot. Bonds5

About 4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide

4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide (PubChem CID 3030230) has the molecular formula C22H31IN2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide.

Molecular Properties

Compound Name4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide
PubChem CID3030230
Molecular FormulaC22H31IN2
Molecular Weight450.41 g/mol
Exact Mass450.15
IUPAC Name4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide
SMILESCC[N+]1(C(C)C)CCN(C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C22H31N2.HI/c1-4-24(19(2)3)17-15-23(16-18-24)22(20-11-7-5-8-12-20)21-13-9-6-10-14-21;/h5-14,19,22H,4,15-18H2,1-3H3;1H/q+1;/p-1
InChIKeyIDBFPEBAUGDAMN-UHFFFAOYSA-M
XLogP1.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 51.34
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

1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide
CID 3030334
4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030300
1-benzhydryl-4-propan-2-ylpiperazine;2-methylpropane
CID 164924895
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium
CID 3030285
1-(4-benzhydrylpiperazin-1-yl)ethanamine
CID 68974612
1-benzhydryl-4-methylpiperazine
CID 6726
4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide
CID 24842355
1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium
CID 3030341
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
1-benzhydryl-4-butylpiperazine
CID 13416419
4-(4-benzhydrylpiperazin-1-yl)butan-2-amine
CID 71433044

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide?
The IUPAC name of 4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide (CID 3030230) is 4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide.
What is the SMILES notation for 4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide?
The canonical SMILES for 4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide is CC[N+]1(C(C)C)CCN(C(c2ccccc2)c2ccccc2)CC1.[I-].
What is the InChIKey of 4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide?
The InChIKey is IDBFPEBAUGDAMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H31N2.HI/c1-4-24(19(2)3)17-15-23(16-18-24)22(20-11-7-5-8-12-20)21-13-9-6-10-14-21;/h5-14,19,22H,4,15-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide?
4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide has a molecular weight of 450.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide is sourced from PubChem (CID 3030230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).