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

C30H30N2O5S — CID 13280013

IUPACN,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid
SMILESCN(C)CCc1cc2c(cc1/N=C/c1cccs1)OCO2.O=C(O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18N2O2S.C14H12O3/c1-18(2)6-5-12-8-15-16(20-11-19-15)9-14(12)17-10-13-4-3-7-21-13;15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-4,7-10H,5-6,11H2,1-2H3;1-10,17H,(H,15,16)/b17-10+;
InChIKeyIOZUTGDVEQGHJO-LZMXEPDESA-N
MW530.65 g/mol
LogP5.34
Rot. Bonds8

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

N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid (PubChem CID 13280013) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid
PubChem CID13280013
Molecular FormulaC30H30N2O5S
Molecular Weight530.65 g/mol
Exact Mass530.19
IUPAC NameN,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid
SMILESCN(C)CCc1cc2c(cc1/N=C/c1cccs1)OCO2.O=C(O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18N2O2S.C14H12O3/c1-18(2)6-5-12-8-15-16(20-11-19-15)9-14(12)17-10-13-4-3-7-21-13;15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-4,7-10H,5-6,11H2,1-2H3;1-10,17H,(H,15,16)/b17-10+;
InChIKeyIOZUTGDVEQGHJO-LZMXEPDESA-N
XLogP5.34
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.34
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-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid?
The IUPAC name of N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid (CID 13280013) is N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid?
The canonical SMILES for N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid is CN(C)CCc1cc2c(cc1/N=C/c1cccs1)OCO2.O=C(O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid?
The InChIKey is IOZUTGDVEQGHJO-LZMXEPDESA-N. The full InChI is InChI=1S/C16H18N2O2S.C14H12O3/c1-18(2)6-5-12-8-15-16(20-11-19-15)9-14(12)17-10-13-4-3-7-21-13;15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-4,7-10H,5-6,11H2,1-2H3;1-10,17H,(H,15,16)/b17-10+;.
What are the key properties of N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid?
N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid has a molecular weight of 530.65 g/mol, XLogP of 5.34, 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-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxy-2,2-diphenylacetic acid is sourced from PubChem (CID 13280013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).