(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine

C20H31NO6S — CID 6449154

IUPAC(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine
SMILESCCCCCSc1cc(OC)c(CCNC)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H27NO2S.C4H4O4/c1-5-6-7-10-20-16-12-14(18-3)13(8-9-17-2)11-15(16)19-4;5-3(6)1-2-4(7)8/h11-12,17H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXWIXDAQCAHECQM-WLHGVMLRSA-N
MW413.54 g/mol
LogP3.46
Rot. Bonds12

About (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine

(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine (PubChem CID 6449154) has the molecular formula C20H31NO6S and a molecular weight of 413.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine
PubChem CID6449154
Molecular FormulaC20H31NO6S
Molecular Weight413.54 g/mol
Exact Mass413.19
IUPAC Name(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine
SMILESCCCCCSc1cc(OC)c(CCNC)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H27NO2S.C4H4O4/c1-5-6-7-10-20-16-12-14(18-3)13(8-9-17-2)11-15(16)19-4;5-3(6)1-2-4(7)8/h11-12,17H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXWIXDAQCAHECQM-WLHGVMLRSA-N
XLogP3.46
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine (CID 6449154) is (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine is CCCCCSc1cc(OC)c(CCNC)cc1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine?
The InChIKey is XWIXDAQCAHECQM-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H27NO2S.C4H4O4/c1-5-6-7-10-20-16-12-14(18-3)13(8-9-17-2)11-15(16)19-4;5-3(6)1-2-4(7)8/h11-12,17H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine?
(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine has a molecular weight of 413.54 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine is sourced from PubChem (CID 6449154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).