[(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride

C25H32Cl2N2O2 — CID 156773266

IUPAC[(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride
SMILESCC(=O)OC[N@+]1(C)CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.[Cl-]
InChIInChI=1S/C25H32ClN2O2.ClH/c1-18(29)30-17-28(4)13-12-27(16-25(28,2)3)24-15-22(19-8-6-5-7-9-19)21-11-10-20(26)14-23(21)24;/h5-11,14,22,24H,12-13,15-17H2,1-4H3;1H/q+1;/p-1/t22-,24+,28-;/m0./s1
InChIKeyLABIBWHGCFUENL-GYVWQQPGSA-M
MW463.45 g/mol
LogP1.98
Rot. Bonds4

About [(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride

[(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride (PubChem CID 156773266) has the molecular formula C25H32Cl2N2O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is [(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride.

Molecular Properties

Compound Name[(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride
PubChem CID156773266
Molecular FormulaC25H32Cl2N2O2
Molecular Weight463.45 g/mol
Exact Mass462.18
IUPAC Name[(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride
SMILESCC(=O)OC[N@+]1(C)CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.[Cl-]
InChIInChI=1S/C25H32ClN2O2.ClH/c1-18(29)30-17-28(4)13-12-27(16-25(28,2)3)24-15-22(19-8-6-5-7-9-19)21-11-10-20(26)14-23(21)24;/h5-11,14,22,24H,12-13,15-17H2,1-4H3;1H/q+1;/p-1/t22-,24+,28-;/m0./s1
InChIKeyLABIBWHGCFUENL-GYVWQQPGSA-M
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride?
The IUPAC name of [(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride (CID 156773266) is [(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride.
What is the SMILES notation for [(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride?
The canonical SMILES for [(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride is CC(=O)OC[N@+]1(C)CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.[Cl-].
What is the InChIKey of [(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride?
The InChIKey is LABIBWHGCFUENL-GYVWQQPGSA-M. The full InChI is InChI=1S/C25H32ClN2O2.ClH/c1-18(29)30-17-28(4)13-12-27(16-25(28,2)3)24-15-22(19-8-6-5-7-9-19)21-11-10-20(26)14-23(21)24;/h5-11,14,22,24H,12-13,15-17H2,1-4H3;1H/q+1;/p-1/t22-,24+,28-;/m0./s1.
What are the key properties of [(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride?
[(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride has a molecular weight of 463.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride is sourced from PubChem (CID 156773266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).