bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate

C19H26N2O11S — CID 174700152

IUPACbis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate
SMILESCCC1NCCc2ccc(S(N)(=O)=O)cc21.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H16N2O2S.2C4H4O4.H2O/c1-2-11-10-7-9(16(12,14)15)4-3-8(10)5-6-13-11;2*5-3(6)1-2-4(7)8;/h3-4,7,11,13H,2,5-6H2,1H3,(H2,12,14,15);2*1-2H,(H,5,6)(H,7,8);1H2/b;2*2-1+;
InChIKeyCQAPBDVPZBYICE-BZNSUZNGSA-N
MW490.49 g/mol
LogP-0.47
Rot. Bonds6

About bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate

bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate (PubChem CID 174700152) has the molecular formula C19H26N2O11S and a molecular weight of 490.49 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate
PubChem CID174700152
Molecular FormulaC19H26N2O11S
Molecular Weight490.49 g/mol
Exact Mass490.13
IUPAC Namebis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate
SMILESCCC1NCCc2ccc(S(N)(=O)=O)cc21.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H16N2O2S.2C4H4O4.H2O/c1-2-11-10-7-9(16(12,14)15)4-3-8(10)5-6-13-11;2*5-3(6)1-2-4(7)8;/h3-4,7,11,13H,2,5-6H2,1H3,(H2,12,14,15);2*1-2H,(H,5,6)(H,7,8);1H2/b;2*2-1+;
InChIKeyCQAPBDVPZBYICE-BZNSUZNGSA-N
XLogP-0.47
TPSA252.89 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 5-0.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate?
The IUPAC name of bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate (CID 174700152) is bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate is CCC1NCCc2ccc(S(N)(=O)=O)cc21.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate?
The InChIKey is CQAPBDVPZBYICE-BZNSUZNGSA-N. The full InChI is InChI=1S/C11H16N2O2S.2C4H4O4.H2O/c1-2-11-10-7-9(16(12,14)15)4-3-8(10)5-6-13-11;2*5-3(6)1-2-4(7)8;/h3-4,7,11,13H,2,5-6H2,1H3,(H2,12,14,15);2*1-2H,(H,5,6)(H,7,8);1H2/b;2*2-1+;.
What are the key properties of bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate?
bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate has a molecular weight of 490.49 g/mol, XLogP of -0.47, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate is sourced from PubChem (CID 174700152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).