4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide

C14H22BrIN2 — CID 127039016

IUPAC4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(c2cccc(Br)c2)CC1.[I-]
InChIInChI=1S/C14H22BrN2.HI/c1-3-17(4-2)10-8-16(9-11-17)14-7-5-6-13(15)12-14;/h5-7,12H,3-4,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyNZHCTUZRWCGKSY-UHFFFAOYSA-M
MW425.15 g/mol
LogP0.13
Rot. Bonds3

About 4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide

4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide (PubChem CID 127039016) has the molecular formula C14H22BrIN2 and a molecular weight of 425.15 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide.

Molecular Properties

Compound Name4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide
PubChem CID127039016
Molecular FormulaC14H22BrIN2
Molecular Weight425.15 g/mol
Exact Mass424.00
IUPAC Name4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(c2cccc(Br)c2)CC1.[I-]
InChIInChI=1S/C14H22BrN2.HI/c1-3-17(4-2)10-8-16(9-11-17)14-7-5-6-13(15)12-14;/h5-7,12H,3-4,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyNZHCTUZRWCGKSY-UHFFFAOYSA-M
XLogP0.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.15
LogP ≤ 50.13
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-Dimethyl-4-phenylpiperazinium iodide
CID 5911
4-bromo-N,N-dimethylaniline
CID 11465
Benzenamine, 4-bromo-N,N-diethyl-
CID 16328
tert-Butyl 4-(3-bromophenyl)piperazine-1-carboxylate
CID 10882380
1-Phenyl-4-propylpiperazine
CID 422923
N-(3-bromophenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 687138
Piperazine, 1-methyl-4-phenyl-
CID 200991
2-Bromo-N,N-dimethylaniline
CID 136527
Dimethylphenylpiperazinium
CID 1316
1-(4-Iodophenyl)-4-Methylpiperazine
CID 44118674
3-Bromo-N,N-dimethylaniline
CID 140102
3,4-dibromo-N,N-dimethylaniline
CID 12288595

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide?
The IUPAC name of 4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide (CID 127039016) is 4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide.
What is the SMILES notation for 4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide?
The canonical SMILES for 4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide is CC[N+]1(CC)CCN(c2cccc(Br)c2)CC1.[I-].
What is the InChIKey of 4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide?
The InChIKey is NZHCTUZRWCGKSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22BrN2.HI/c1-3-17(4-2)10-8-16(9-11-17)14-7-5-6-13(15)12-14;/h5-7,12H,3-4,8-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide?
4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide has a molecular weight of 425.15 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1,1-diethylpiperazin-1-ium iodide is sourced from PubChem (CID 127039016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).