[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate

C23H33NO3S — CID 16662828

IUPAC[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(C)(C)CN(C)CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H33NO3S/c1-5-18-28(25,26)27-23(2,3)19-24(4)17-16-22(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22H,5,16-19H2,1-4H3
InChIKeyZXOGQZSRVMEVQJ-UHFFFAOYSA-N
MW403.59 g/mol
LogP4.68
Rot. Bonds11

About [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate

[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate (PubChem CID 16662828) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate.

Molecular Properties

Compound Name[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate
PubChem CID16662828
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC Name[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(C)(C)CN(C)CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H33NO3S/c1-5-18-28(25,26)27-23(2,3)19-24(4)17-16-22(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22H,5,16-19H2,1-4H3
InChIKeyZXOGQZSRVMEVQJ-UHFFFAOYSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate
CID 16662826
N-(3,3-diphenylpropyl)-2-methoxy-N,2-dimethylpropan-1-amine;propane
CID 164917813
[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] (Z)-3-aminobut-2-enoate
CID 11494652
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate
CID 23206164
N,N-dibutyl-4,4-diphenylbutan-1-amine
CID 3026479
N-[2-(dimethylamino)-2-phenylethyl]propane-1-sulfonamide
CID 60648817
propylsulfonyl benzenesulfonate
CID 174788373
2,2-dimethyl-3-[methyl(3-methylbutyl)amino]-1-phenylpropan-1-ol
CID 63194059
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10794616
N-ethyl-N-methylethanamine;1-phenylheptylbenzene
CID 18402602
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;oxalic acid
CID 69131803
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride
CID 85042892

Frequently Asked Questions

What is the IUPAC name of [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate?
The IUPAC name of [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate (CID 16662828) is [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate.
What is the SMILES notation for [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate?
The canonical SMILES for [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate is CCCS(=O)(=O)OC(C)(C)CN(C)CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate?
The InChIKey is ZXOGQZSRVMEVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-5-18-28(25,26)27-23(2,3)19-24(4)17-16-22(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22H,5,16-19H2,1-4H3.
What are the key properties of [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate?
[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate has a molecular weight of 403.59 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate is sourced from PubChem (CID 16662828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).