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

C28H38ClIN2O2 — CID 156773267

IUPAC[(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide
SMILESCC(C)(C)C(=O)OC[N@@+]1(C)CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.[I-]
InChIInChI=1S/C28H38ClN2O2.HI/c1-27(2,3)26(32)33-19-31(6)15-14-30(18-28(31,4)5)25-17-23(20-10-8-7-9-11-20)22-13-12-21(29)16-24(22)25;/h7-13,16,23,25H,14-15,17-19H2,1-6H3;1H/q+1;/p-1/t23-,25+,31+;/m0./s1
InChIKeyOTGVJHDLPAANFS-INMMQVPOSA-M
MW596.98 g/mol
LogP3.01
Rot. Bonds4

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

[(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide (PubChem CID 156773267) has the molecular formula C28H38ClIN2O2 and a molecular weight of 596.98 g/mol. Its IUPAC name is [(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide.

Molecular Properties

Compound Name[(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide
PubChem CID156773267
Molecular FormulaC28H38ClIN2O2
Molecular Weight596.98 g/mol
Exact Mass596.17
IUPAC Name[(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide
SMILESCC(C)(C)C(=O)OC[N@@+]1(C)CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.[I-]
InChIInChI=1S/C28H38ClN2O2.HI/c1-27(2,3)26(32)33-19-31(6)15-14-30(18-28(31,4)5)25-17-23(20-10-8-7-9-11-20)22-13-12-21(29)16-24(22)25;/h7-13,16,23,25H,14-15,17-19H2,1-6H3;1H/q+1;/p-1/t23-,25+,31+;/m0./s1
InChIKeyOTGVJHDLPAANFS-INMMQVPOSA-M
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.98
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide?
The IUPAC name of [(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide (CID 156773267) is [(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide.
What is the SMILES notation for [(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide?
The canonical SMILES for [(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide is CC(C)(C)C(=O)OC[N@@+]1(C)CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.[I-].
What is the InChIKey of [(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide?
The InChIKey is OTGVJHDLPAANFS-INMMQVPOSA-M. The full InChI is InChI=1S/C28H38ClN2O2.HI/c1-27(2,3)26(32)33-19-31(6)15-14-30(18-28(31,4)5)25-17-23(20-10-8-7-9-11-20)22-13-12-21(29)16-24(22)25;/h7-13,16,23,25H,14-15,17-19H2,1-6H3;1H/q+1;/p-1/t23-,25+,31+;/m0./s1.
What are the key properties of [(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide?
[(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide has a molecular weight of 596.98 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide is sourced from PubChem (CID 156773267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).