bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride

C51H71ClN2O6 — CID 162119045

IUPACbis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride
SMILESC.C.C/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.CC/C(C)=C\c1ccccc1.C[C@H]1CNCC[C@@]1(C)c1cccc(O)c1.Cl.O=C=O.O=C=O
InChIInChI=1S/C23H29NO.C13H19NO.C11H14.2CO2.2CH4.ClH/c1-18(14-20-8-5-4-6-9-20)16-24-13-12-23(3,19(2)17-24)21-10-7-11-22(25)15-21;1-10-9-14-7-6-13(10,2)11-4-3-5-12(15)8-11;1-3-10(2)9-11-7-5-4-6-8-11;2*2-1-3;;;/h4-11,14-15,19,25H,12-13,16-17H2,1-3H3;3-5,8,10,14-15H,6-7,9H2,1-2H3;4-9H,3H2,1-2H3;;;2*1H4;1H/b18-14-;;10-9-;;;;;/t19-,23+;10-,13+;;;;;;/m00....../s1
InChIKeySLNZTPHJNRHSNC-NZWPOKJWSA-N
MW843.59 g/mol
LogP11.40
Rot. Bonds7

About bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride

bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride (PubChem CID 162119045) has the molecular formula C51H71ClN2O6 and a molecular weight of 843.59 g/mol. Its IUPAC name is bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride.

Molecular Properties

Compound Namebis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride
PubChem CID162119045
Molecular FormulaC51H71ClN2O6
Molecular Weight843.59 g/mol
Exact Mass842.50
IUPAC Namebis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride
SMILESC.C.C/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.CC/C(C)=C\c1ccccc1.C[C@H]1CNCC[C@@]1(C)c1cccc(O)c1.Cl.O=C=O.O=C=O
InChIInChI=1S/C23H29NO.C13H19NO.C11H14.2CO2.2CH4.ClH/c1-18(14-20-8-5-4-6-9-20)16-24-13-12-23(3,19(2)17-24)21-10-7-11-22(25)15-21;1-10-9-14-7-6-13(10,2)11-4-3-5-12(15)8-11;1-3-10(2)9-11-7-5-4-6-8-11;2*2-1-3;;;/h4-11,14-15,19,25H,12-13,16-17H2,1-3H3;3-5,8,10,14-15H,6-7,9H2,1-2H3;4-9H,3H2,1-2H3;;;2*1H4;1H/b18-14-;;10-9-;;;;;/t19-,23+;10-,13+;;;;;;/m00....../s1
InChIKeySLNZTPHJNRHSNC-NZWPOKJWSA-N
XLogP11.40
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.59
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride?
The IUPAC name of bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride (CID 162119045) is bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride.
What is the SMILES notation for bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride?
The canonical SMILES for bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride is C.C.C/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.CC/C(C)=C\c1ccccc1.C[C@H]1CNCC[C@@]1(C)c1cccc(O)c1.Cl.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride?
The InChIKey is SLNZTPHJNRHSNC-NZWPOKJWSA-N. The full InChI is InChI=1S/C23H29NO.C13H19NO.C11H14.2CO2.2CH4.ClH/c1-18(14-20-8-5-4-6-9-20)16-24-13-12-23(3,19(2)17-24)21-10-7-11-22(25)15-21;1-10-9-14-7-6-13(10,2)11-4-3-5-12(15)8-11;1-3-10(2)9-11-7-5-4-6-8-11;2*2-1-3;;;/h4-11,14-15,19,25H,12-13,16-17H2,1-3H3;3-5,8,10,14-15H,6-7,9H2,1-2H3;4-9H,3H2,1-2H3;;;2*1H4;1H/b18-14-;;10-9-;;;;;/t19-,23+;10-,13+;;;;;;/m00....../s1.
What are the key properties of bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride?
bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride has a molecular weight of 843.59 g/mol, XLogP of 11.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride is sourced from PubChem (CID 162119045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).