bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate

C47H58Cl2N4O4 — CID 140511929

IUPACbis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate
SMILESC[NH+]1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.C[NH+]1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.O=C([O-])CC(=O)[O-]
InChIInChI=1S/2C22H27ClN2.C3H4O4/c2*1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21;4-2(5)1-3(6)7/h2*4-10,13,19,21H,11-12,14-15H2,1-3H3;1H2,(H,4,5)(H,6,7)/t2*19-,21+;/m00./s1
InChIKeyRLBFAFNYZPGQNF-YFEJGKDJSA-N
MW813.91 g/mol
LogP3.93
Rot. Bonds6

About bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate

bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate (PubChem CID 140511929) has the molecular formula C47H58Cl2N4O4 and a molecular weight of 813.91 g/mol. Its IUPAC name is bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate.

Molecular Properties

Compound Namebis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate
PubChem CID140511929
Molecular FormulaC47H58Cl2N4O4
Molecular Weight813.91 g/mol
Exact Mass812.38
IUPAC Namebis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate
SMILESC[NH+]1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.C[NH+]1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.O=C([O-])CC(=O)[O-]
InChIInChI=1S/2C22H27ClN2.C3H4O4/c2*1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21;4-2(5)1-3(6)7/h2*4-10,13,19,21H,11-12,14-15H2,1-3H3;1H2,(H,4,5)(H,6,7)/t2*19-,21+;/m00./s1
InChIKeyRLBFAFNYZPGQNF-YFEJGKDJSA-N
XLogP3.93
TPSA95.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.91
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
CID 68593393
1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 173061242
1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid
CID 11648564
[(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
[(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
4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
CID 10787201
4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 18665049
5-chloro-3-phenyl-2,3-dihydro-1H-inden-1-ol
CID 19037265
8-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-methyl-5,8-diazaspiro[3.5]nonane
CID 11794473
4-[(1R,3S)-5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 70278930
1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride
CID 24842035
1-[2-[4-[(1S,3R)-5-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-propan-2-ylimidazolidin-2-one
CID 57227555

Frequently Asked Questions

What is the IUPAC name of bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate?
The IUPAC name of bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate (CID 140511929) is bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate.
What is the SMILES notation for bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate?
The canonical SMILES for bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate is C[NH+]1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.C[NH+]1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C.O=C([O-])CC(=O)[O-].
What is the InChIKey of bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate?
The InChIKey is RLBFAFNYZPGQNF-YFEJGKDJSA-N. The full InChI is InChI=1S/2C22H27ClN2.C3H4O4/c2*1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21;4-2(5)1-3(6)7/h2*4-10,13,19,21H,11-12,14-15H2,1-3H3;1H2,(H,4,5)(H,6,7)/t2*19-,21+;/m00./s1.
What are the key properties of bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate?
bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate has a molecular weight of 813.91 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate is sourced from PubChem (CID 140511929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).