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

C21H28BrIN2 — CID 3030258

IUPAC4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide
SMILESCC(C)[N+]1(C)CCN(C(c2ccccc2)c2ccccc2Br)CC1.[I-]
InChIInChI=1S/C21H28BrN2.HI/c1-17(2)24(3)15-13-23(14-16-24)21(18-9-5-4-6-10-18)19-11-7-8-12-20(19)22;/h4-12,17,21H,13-16H2,1-3H3;1H/q+1;/p-1
InChIKeyGALBDCVYWODICX-UHFFFAOYSA-M
MW515.28 g/mol
LogP1.71
Rot. Bonds4

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

4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide (PubChem CID 3030258) has the molecular formula C21H28BrIN2 and a molecular weight of 515.28 g/mol. Its IUPAC name is 4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide.

Molecular Properties

Compound Name4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide
PubChem CID3030258
Molecular FormulaC21H28BrIN2
Molecular Weight515.28 g/mol
Exact Mass514.05
IUPAC Name4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide
SMILESCC(C)[N+]1(C)CCN(C(c2ccccc2)c2ccccc2Br)CC1.[I-]
InChIInChI=1S/C21H28BrN2.HI/c1-17(2)24(3)15-13-23(14-16-24)21(18-9-5-4-6-10-18)19-11-7-8-12-20(19)22;/h4-12,17,21H,13-16H2,1-3H3;1H/q+1;/p-1
InChIKeyGALBDCVYWODICX-UHFFFAOYSA-M
XLogP1.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.28
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide?
The IUPAC name of 4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide (CID 3030258) is 4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide.
What is the SMILES notation for 4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide?
The canonical SMILES for 4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide is CC(C)[N+]1(C)CCN(C(c2ccccc2)c2ccccc2Br)CC1.[I-].
What is the InChIKey of 4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide?
The InChIKey is GALBDCVYWODICX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28BrN2.HI/c1-17(2)24(3)15-13-23(14-16-24)21(18-9-5-4-6-10-18)19-11-7-8-12-20(19)22;/h4-12,17,21H,13-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide?
4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide has a molecular weight of 515.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide is sourced from PubChem (CID 3030258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).