2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate

C38H58N3O6+ — CID 161119451

IUPAC2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate
SMILESCCC[N+]1(CCOC(=O)Oc2ccc(CNC(=O)CCCCCCC(C)C)cc2OC)CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C38H57N3O6/c1-7-22-41(23-13-12-18-32(41)37(43)40-36-29(4)16-14-17-30(36)5)24-25-46-38(44)47-33-21-20-31(26-34(33)45-6)27-39-35(42)19-11-9-8-10-15-28(2)3/h14,16-17,20-21,26,28,32H,7-13,15,18-19,22-25,27H2,1-6H3,(H-,39,40,42,43)/p+1/t32-,41?/m0/s1
InChIKeyUKTJMGHYKRZFLT-IROIYFLTSA-O
MW652.90 g/mol
LogP7.86
Rot. Bonds18

About 2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate

2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate (PubChem CID 161119451) has the molecular formula C38H58N3O6+ and a molecular weight of 652.90 g/mol. Its IUPAC name is 2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate.

Molecular Properties

Compound Name2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate
PubChem CID161119451
Molecular FormulaC38H58N3O6+
Molecular Weight652.90 g/mol
Exact Mass652.43
IUPAC Name2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate
SMILESCCC[N+]1(CCOC(=O)Oc2ccc(CNC(=O)CCCCCCC(C)C)cc2OC)CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C38H57N3O6/c1-7-22-41(23-13-12-18-32(41)37(43)40-36-29(4)16-14-17-30(36)5)24-25-46-38(44)47-33-21-20-31(26-34(33)45-6)27-39-35(42)19-11-9-8-10-15-28(2)3/h14,16-17,20-21,26,28,32H,7-13,15,18-19,22-25,27H2,1-6H3,(H-,39,40,42,43)/p+1/t32-,41?/m0/s1
InChIKeyUKTJMGHYKRZFLT-IROIYFLTSA-O
XLogP7.86
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.90
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate
CID 91715808
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate
CID 91737115
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate
CID 141228837
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite
CID 145358690
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 68814449
ethanol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide;2-methylbutane;propan-2-ol
CID 174965538
[2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate
CID 153491191
2-cyclopentyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]acetamide
CID 54786541
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
(Z)-N-[[4-[amino(cyclopropyl)methoxy]-3-methoxyphenyl]methyl]octadec-9-enamide
CID 67783345

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate?
The IUPAC name of 2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate (CID 161119451) is 2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate.
What is the SMILES notation for 2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate?
The canonical SMILES for 2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate is CCC[N+]1(CCOC(=O)Oc2ccc(CNC(=O)CCCCCCC(C)C)cc2OC)CCCC[C@H]1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate?
The InChIKey is UKTJMGHYKRZFLT-IROIYFLTSA-O. The full InChI is InChI=1S/C38H57N3O6/c1-7-22-41(23-13-12-18-32(41)37(43)40-36-29(4)16-14-17-30(36)5)24-25-46-38(44)47-33-21-20-31(26-34(33)45-6)27-39-35(42)19-11-9-8-10-15-28(2)3/h14,16-17,20-21,26,28,32H,7-13,15,18-19,22-25,27H2,1-6H3,(H-,39,40,42,43)/p+1/t32-,41?/m0/s1.
What are the key properties of 2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate?
2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate has a molecular weight of 652.90 g/mol, XLogP of 7.86, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate is sourced from PubChem (CID 161119451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).