[3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium

C32H36NO4S+ — CID 87623365

IUPAC[3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C32H35NO4S/c1-22-20-26(38(24-12-8-6-9-13-24)25-14-10-7-11-15-25)21-23(2)27(22)36-19-18-33-28(34)32-17-16-31(5,29(35)37-32)30(32,3)4/h6-15,20-21H,16-19H2,1-5H3/p+1
InChIKeyKVOHTVSGAPFMDE-UHFFFAOYSA-O
MW530.71 g/mol
LogP6.02
Rot. Bonds8

About [3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium (PubChem CID 87623365) has the molecular formula C32H36NO4S+ and a molecular weight of 530.71 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium
PubChem CID87623365
Molecular FormulaC32H36NO4S+
Molecular Weight530.71 g/mol
Exact Mass530.24
IUPAC Name[3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C32H35NO4S/c1-22-20-26(38(24-12-8-6-9-13-24)25-14-10-7-11-15-25)21-23(2)27(22)36-19-18-33-28(34)32-17-16-31(5,29(35)37-32)30(32,3)4/h6-15,20-21H,16-19H2,1-5H3/p+1
InChIKeyKVOHTVSGAPFMDE-UHFFFAOYSA-O
XLogP6.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 159453083
4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 4711250
4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 4861560
4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 53263044
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
(1R,4S)-N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 906474
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092
N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2972132
(1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6546282
[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 163526354
(1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6543960
3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate
CID 140669464

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium (CID 87623365) is [3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of [3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is KVOHTVSGAPFMDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35NO4S/c1-22-20-26(38(24-12-8-6-9-13-24)25-14-10-7-11-15-25)21-23(2)27(22)36-19-18-33-28(34)32-17-16-31(5,29(35)37-32)30(32,3)4/h6-15,20-21H,16-19H2,1-5H3/p+1.
What are the key properties of [3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 530.71 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 87623365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).