N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate

C23H34NO3S- — CID 54331814

IUPACN,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate
SMILESCNc1ccc(C)cc1.COc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)[O-]
InChIInChI=1S/C15H24O3S.C8H11N/c1-14(2,3)10-15(4,5)11-7-8-12(18-6)13(9-11)19(16)17;1-7-3-5-8(9-2)6-4-7/h7-9H,10H2,1-6H3,(H,16,17);3-6,9H,1-2H3/p-1
InChIKeyDKNAUGFUHPTHGU-UHFFFAOYSA-M
MW404.60 g/mol
LogP5.68
Rot. Bonds5

About N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate

N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate (PubChem CID 54331814) has the molecular formula C23H34NO3S- and a molecular weight of 404.60 g/mol. Its IUPAC name is N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate.

Molecular Properties

Compound NameN,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate
PubChem CID54331814
Molecular FormulaC23H34NO3S-
Molecular Weight404.60 g/mol
Exact Mass404.23
IUPAC NameN,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate
SMILESCNc1ccc(C)cc1.COc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)[O-]
InChIInChI=1S/C15H24O3S.C8H11N/c1-14(2,3)10-15(4,5)11-7-8-12(18-6)13(9-11)19(16)17;1-7-3-5-8(9-2)6-4-7/h7-9H,10H2,1-6H3,(H,16,17);3-6,9H,1-2H3/p-1
InChIKeyDKNAUGFUHPTHGU-UHFFFAOYSA-M
XLogP5.68
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-methylbenzenesulfinate
CID 20648094
1-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-2-(methylamino)ethanol
CID 117473718
sodium 5-chloro-2-methoxybenzenesulfinate
CID 163359752
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-1-amine
CID 117445044
O-[2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]hydroxylamine
CID 117448513
1-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-ol
CID 117446796
2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate
CID 137444266
4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine
CID 117471026
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174245
N,4-dimethylaniline;methane
CID 159702289
N,4-dimethylaniline;ethane
CID 90758225

Frequently Asked Questions

What is the IUPAC name of N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate?
The IUPAC name of N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate (CID 54331814) is N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate.
What is the SMILES notation for N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate?
The canonical SMILES for N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate is CNc1ccc(C)cc1.COc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)[O-].
What is the InChIKey of N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate?
The InChIKey is DKNAUGFUHPTHGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24O3S.C8H11N/c1-14(2,3)10-15(4,5)11-7-8-12(18-6)13(9-11)19(16)17;1-7-3-5-8(9-2)6-4-7/h7-9H,10H2,1-6H3,(H,16,17);3-6,9H,1-2H3/p-1.
What are the key properties of N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate?
N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate has a molecular weight of 404.60 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate is sourced from PubChem (CID 54331814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).