1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium

C21H26BrN2O+ — CID 69224043

IUPAC1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium
SMILESCOc1cc([N+]2(C)CCN([C@H]3C[C@@H]3c3ccccc3)CC2)ccc1Br
InChIInChI=1S/C21H26BrN2O/c1-24(17-8-9-19(22)21(14-17)25-2)12-10-23(11-13-24)20-15-18(20)16-6-4-3-5-7-16/h3-9,14,18,20H,10-13,15H2,1-2H3/q+1/t18-,20+/m1/s1
InChIKeyFDJZYCVVNOYXDI-QUCCMNQESA-N
MW402.36 g/mol
LogP4.27
Rot. Bonds4

About 1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium

1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium (PubChem CID 69224043) has the molecular formula C21H26BrN2O+ and a molecular weight of 402.36 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium
PubChem CID69224043
Molecular FormulaC21H26BrN2O+
Molecular Weight402.36 g/mol
Exact Mass401.12
IUPAC Name1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium
SMILESCOc1cc([N+]2(C)CCN([C@H]3C[C@@H]3c3ccccc3)CC2)ccc1Br
InChIInChI=1S/C21H26BrN2O/c1-24(17-8-9-19(22)21(14-17)25-2)12-10-23(11-13-24)20-15-18(20)16-6-4-3-5-7-16/h3-9,14,18,20H,10-13,15H2,1-2H3/q+1/t18-,20+/m1/s1
InChIKeyFDJZYCVVNOYXDI-QUCCMNQESA-N
XLogP4.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium (CID 69224043) is 1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium is COc1cc([N+]2(C)CCN([C@H]3C[C@@H]3c3ccccc3)CC2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium?
The InChIKey is FDJZYCVVNOYXDI-QUCCMNQESA-N. The full InChI is InChI=1S/C21H26BrN2O/c1-24(17-8-9-19(22)21(14-17)25-2)12-10-23(11-13-24)20-15-18(20)16-6-4-3-5-7-16/h3-9,14,18,20H,10-13,15H2,1-2H3/q+1/t18-,20+/m1/s1.
What are the key properties of 1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium?
1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium has a molecular weight of 402.36 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)-1-methyl-4-[(1S,2R)-2-phenylcyclopropyl]piperazin-1-ium is sourced from PubChem (CID 69224043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).