methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate

C51H52N3O2+ — CID 102013620

IUPACmethyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate
SMILESCCCCCCn1c[n+](C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C51H52N3O2/c1-3-4-5-24-37-53-40-54(51(44-31-18-9-19-32-44,45-33-20-10-21-34-45)46-35-22-11-23-36-46)39-47(53)38-48(49(55)56-2)52-50(41-25-12-6-13-26-41,42-27-14-7-15-28-42)43-29-16-8-17-30-43/h6-23,25-36,39-40,48,52H,3-5,24,37-38H2,1-2H3/q+1/t48-/m0/s1
InChIKeyUPUHHTGQMGIIAV-DYVQZXGMSA-N
MW739.00 g/mol
LogP9.86
Rot. Bonds17

About methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate

methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate (PubChem CID 102013620) has the molecular formula C51H52N3O2+ and a molecular weight of 739.00 g/mol. Its IUPAC name is methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate
PubChem CID102013620
Molecular FormulaC51H52N3O2+
Molecular Weight739.00 g/mol
Exact Mass738.41
IUPAC Namemethyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate
SMILESCCCCCCn1c[n+](C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C51H52N3O2/c1-3-4-5-24-37-53-40-54(51(44-31-18-9-19-32-44,45-33-20-10-21-34-45)46-35-22-11-23-36-46)39-47(53)38-48(49(55)56-2)52-50(41-25-12-6-13-26-41,42-27-14-7-15-28-42)43-29-16-8-17-30-43/h6-23,25-36,39-40,48,52H,3-5,24,37-38H2,1-2H3/q+1/t48-/m0/s1
InChIKeyUPUHHTGQMGIIAV-DYVQZXGMSA-N
XLogP9.86
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate with MolForge

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Related Compounds

methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate
CID 102013619
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 72707919
2-(tritylamino)pentanoic acid
CID 70010724
methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate
CID 618203
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate
CID 147964837
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
methyl 2-anilinooctanoate
CID 54889679
methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate
CID 46702969

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate?
The IUPAC name of methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate (CID 102013620) is methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate is CCCCCCn1c[n+](C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate?
The InChIKey is UPUHHTGQMGIIAV-DYVQZXGMSA-N. The full InChI is InChI=1S/C51H52N3O2/c1-3-4-5-24-37-53-40-54(51(44-31-18-9-19-32-44,45-33-20-10-21-34-45)46-35-22-11-23-36-46)39-47(53)38-48(49(55)56-2)52-50(41-25-12-6-13-26-41,42-27-14-7-15-28-42)43-29-16-8-17-30-43/h6-23,25-36,39-40,48,52H,3-5,24,37-38H2,1-2H3/q+1/t48-/m0/s1.
What are the key properties of methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate?
methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate has a molecular weight of 739.00 g/mol, XLogP of 9.86, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate is sourced from PubChem (CID 102013620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).