N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid

C31H32N2O5S — CID 24834956

IUPACN,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid
SMILESCc1ccc(/C=N/c2cc3c(cc2CCN(C)C)OCO3)s1.O=C(O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H20N2O2S.C14H12O3/c1-12-4-5-14(22-12)10-18-15-9-17-16(20-11-21-17)8-13(15)6-7-19(2)3;15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-5,8-10H,6-7,11H2,1-3H3;1-10,17H,(H,15,16)/b18-10+;
InChIKeyUTZIDQPMWCUYOR-DYMYMWKRSA-N
MW544.67 g/mol
LogP5.65
Rot. Bonds8

About N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid

N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid (PubChem CID 24834956) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid
PubChem CID24834956
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC NameN,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid
SMILESCc1ccc(/C=N/c2cc3c(cc2CCN(C)C)OCO3)s1.O=C(O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H20N2O2S.C14H12O3/c1-12-4-5-14(22-12)10-18-15-9-17-16(20-11-21-17)8-13(15)6-7-19(2)3;15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-5,8-10H,6-7,11H2,1-3H3;1-10,17H,(H,15,16)/b18-10+;
InChIKeyUTZIDQPMWCUYOR-DYMYMWKRSA-N
XLogP5.65
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid?
The IUPAC name of N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid (CID 24834956) is N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid?
The canonical SMILES for N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid is Cc1ccc(/C=N/c2cc3c(cc2CCN(C)C)OCO3)s1.O=C(O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid?
The InChIKey is UTZIDQPMWCUYOR-DYMYMWKRSA-N. The full InChI is InChI=1S/C17H20N2O2S.C14H12O3/c1-12-4-5-14(22-12)10-18-15-9-17-16(20-11-21-17)8-13(15)6-7-19(2)3;15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-5,8-10H,6-7,11H2,1-3H3;1-10,17H,(H,15,16)/b18-10+;.
What are the key properties of N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid?
N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid has a molecular weight of 544.67 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[6-[(5-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid is sourced from PubChem (CID 24834956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).