trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide

C32H41IN2O4S — CID 67442286

IUPACtrimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
SMILESCC(C)(C)OC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C32H40N2O4S.HI/c1-31(2,3)38-30(36)33-28(29(35)37-23-22-34(4,5)6)24-39-32(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h7-21,28H,22-24H2,1-6H3;1H
InChIKeyZMMDECVNBRPVTJ-UHFFFAOYSA-N
MW676.66 g/mol
LogP2.86
Rot. Bonds11

About trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide

trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide (PubChem CID 67442286) has the molecular formula C32H41IN2O4S and a molecular weight of 676.66 g/mol. Its IUPAC name is trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
PubChem CID67442286
Molecular FormulaC32H41IN2O4S
Molecular Weight676.66 g/mol
Exact Mass676.18
IUPAC Nametrimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
SMILESCC(C)(C)OC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C32H40N2O4S.HI/c1-31(2,3)38-30(36)33-28(29(35)37-23-22-34(4,5)6)24-39-32(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h7-21,28H,22-24H2,1-6H3;1H
InChIKeyZMMDECVNBRPVTJ-UHFFFAOYSA-N
XLogP2.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.66
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
CID 67441878
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
CID 66858791
tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 170540587
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoic acid
CID 175713921
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 170393541
tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate
CID 102202134
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoic acid
CID 10347845

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide?
The IUPAC name of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide (CID 67442286) is trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide is CC(C)(C)OC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC[N+](C)(C)C.[I-].
What is the InChIKey of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide?
The InChIKey is ZMMDECVNBRPVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4S.HI/c1-31(2,3)38-30(36)33-28(29(35)37-23-22-34(4,5)6)24-39-32(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h7-21,28H,22-24H2,1-6H3;1H.
What are the key properties of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide?
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide has a molecular weight of 676.66 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide is sourced from PubChem (CID 67442286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).