ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)

C84H216N8O16 — CID 159344358

IUPACethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCC[C@@H]1C(O)O.CN1CCC[C@@H]1C(O)O.CN1CCC[C@@H]1C(O)O.CN1CCC[C@@H]1C(O)O.CN1CCC[C@H]1C(O)O.CN1CCC[C@H]1C(O)O.CN1CCC[C@H]1C(O)O.CN1CCC[C@H]1C(O)O
InChIInChI=1S/8C6H13NO2.16C2H6.4CH4/c8*1-7-4-2-3-5(7)6(8)9;16*1-2;;;;/h8*5-6,8-9H,2-4H2,1H3;16*1-2H3;4*1H4/t8*5-;;;;;;;;;;;;;;;;;;;;/m11110000..................../s1
InChIKeyLGNLZSBNCWPWJP-HIXQNCRGSA-N
MW1594.69 g/mol
LogP14.09
Rot. Bonds8

About ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)

ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol) (PubChem CID 159344358) has the molecular formula C84H216N8O16 and a molecular weight of 1594.69 g/mol. Its IUPAC name is ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol).

Molecular Properties

Compound Nameethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)
PubChem CID159344358
Molecular FormulaC84H216N8O16
Molecular Weight1594.69 g/mol
Exact Mass1593.63
IUPAC Nameethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCC[C@@H]1C(O)O.CN1CCC[C@@H]1C(O)O.CN1CCC[C@@H]1C(O)O.CN1CCC[C@@H]1C(O)O.CN1CCC[C@H]1C(O)O.CN1CCC[C@H]1C(O)O.CN1CCC[C@H]1C(O)O.CN1CCC[C@H]1C(O)O
InChIInChI=1S/8C6H13NO2.16C2H6.4CH4/c8*1-7-4-2-3-5(7)6(8)9;16*1-2;;;;/h8*5-6,8-9H,2-4H2,1H3;16*1-2H3;4*1H4/t8*5-;;;;;;;;;;;;;;;;;;;;/m11110000..................../s1
InChIKeyLGNLZSBNCWPWJP-HIXQNCRGSA-N
XLogP14.09
TPSA349.60 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001594.69
LogP ≤ 514.09
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[(2R)-1-methylpyrrolidin-2-yl]ethanol
CID 155904197
(1S)-1-[(2R)-1-methylpyrrolidin-2-yl]propan-1-ol;(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]propan-1-ol
CID 165045426
(1-methyl-4-tritiopyrrolidin-2-yl)methanediol
CID 59896078
(1S)-1-(1-methylpyrrolidin-2-yl)ethanamine
CID 59120846
hydroxy-[(2S)-1-methylpyrrolidin-2-yl]methanesulfonic acid;tungsten
CID 59075961
2-fluoro-2-(1-methylpyrrolidin-2-yl)ethanol
CID 105429072
ethane;(2S)-2-(2-fluoro-1-methoxyethyl)-1-methylpyrrolidine
CID 168995701
ethane;2-(1-ethoxyethyl)-1-methylpyrrolidine
CID 176920826
potassium 2-(1-methanidyloxyethyl)-1-methylpyrrolidine
CID 176961339
2-(difluoromethyl)-1-methylazepane
CID 123397217
(1R)-2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylpropan-1-ol
CID 170366184
[(2S)-1-methylpiperidin-2-yl]-phenylmethanol
CID 67164631

Frequently Asked Questions

What is the IUPAC name of ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)?
The IUPAC name of ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol) (CID 159344358) is ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol).
What is the SMILES notation for ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)?
The canonical SMILES for ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol) is C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCC[C@@H]1C(O)O.CN1CCC[C@@H]1C(O)O.CN1CCC[C@@H]1C(O)O.CN1CCC[C@@H]1C(O)O.CN1CCC[C@H]1C(O)O.CN1CCC[C@H]1C(O)O.CN1CCC[C@H]1C(O)O.CN1CCC[C@H]1C(O)O.
What is the InChIKey of ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)?
The InChIKey is LGNLZSBNCWPWJP-HIXQNCRGSA-N. The full InChI is InChI=1S/8C6H13NO2.16C2H6.4CH4/c8*1-7-4-2-3-5(7)6(8)9;16*1-2;;;;/h8*5-6,8-9H,2-4H2,1H3;16*1-2H3;4*1H4/t8*5-;;;;;;;;;;;;;;;;;;;;/m11110000..................../s1.
What are the key properties of ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)?
ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol) has a molecular weight of 1594.69 g/mol, XLogP of 14.09, 8 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol) is sourced from PubChem (CID 159344358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).