[4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium

C25H30NS+ — CID 159071080

IUPAC[4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium
SMILESCC(C)N(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C
InChIInChI=1S/C25H30NS/c1-20(2)26(21(3)4)19-22-15-17-25(18-16-22)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,20-21H,19H2,1-4H3/q+1
InChIKeyMFTKOKADUAAAIW-UHFFFAOYSA-N
MW376.59 g/mol
LogP6.40
Rot. Bonds7

About [4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium

[4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium (PubChem CID 159071080) has the molecular formula C25H30NS+ and a molecular weight of 376.59 g/mol. Its IUPAC name is [4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium
PubChem CID159071080
Molecular FormulaC25H30NS+
Molecular Weight376.59 g/mol
Exact Mass376.21
IUPAC Name[4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium
SMILESCC(C)N(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C
InChIInChI=1S/C25H30NS/c1-20(2)26(21(3)4)19-22-15-17-25(18-16-22)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,20-21H,19H2,1-4H3/q+1
InChIKeyMFTKOKADUAAAIW-UHFFFAOYSA-N
XLogP6.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methylbutane;triphenylsulfanium
CID 165080585
2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 20993417
1-[benzyl(1-hydroxyethyl)amino]ethanol;hydrochloride
CID 173430538
[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium
CID 160930446
1-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-hydroxyethanone
CID 148581164
bis(4-hydroxyphenyl)-phenylsulfanium
CID 14453763
N-benzyl-N-propan-2-ylacetamide
CID 23534449
N-benzyl-N-dimethylalumanylpropan-2-amine
CID 16696202
tris[4-(1-phenoxyethoxy)phenyl]sulfanium
CID 139829592
3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine
CID 170101440
diphenyl-[4-(propan-2-yloxymethoxy)phenyl]sulfanium
CID 59584325
N-benzyl-N-pentadecan-2-ylpentadecan-2-amine
CID 90045050

Frequently Asked Questions

What is the IUPAC name of [4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium (CID 159071080) is [4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium is CC(C)N(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.
What is the InChIKey of [4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium?
The InChIKey is MFTKOKADUAAAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30NS/c1-20(2)26(21(3)4)19-22-15-17-25(18-16-22)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,20-21H,19H2,1-4H3/q+1.
What are the key properties of [4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium?
[4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium has a molecular weight of 376.59 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 159071080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).