(E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine

C23H37NO6S — CID 6449159

IUPAC(E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine
SMILESCCCCCCCSc1cc(OC)c(CCN(C)C)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H33NO2S.C4H4O4/c1-6-7-8-9-10-13-23-19-15-17(21-4)16(11-12-20(2)3)14-18(19)22-5;5-3(6)1-2-4(7)8/h14-15H,6-13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIZCDQAZLFGWYIB-WLHGVMLRSA-N
MW455.62 g/mol
LogP4.58
Rot. Bonds14

About (E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine

(E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine (PubChem CID 6449159) has the molecular formula C23H37NO6S and a molecular weight of 455.62 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine
PubChem CID6449159
Molecular FormulaC23H37NO6S
Molecular Weight455.62 g/mol
Exact Mass455.23
IUPAC Name(E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine
SMILESCCCCCCCSc1cc(OC)c(CCN(C)C)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H33NO2S.C4H4O4/c1-6-7-8-9-10-13-23-19-15-17(21-4)16(11-12-20(2)3)14-18(19)22-5;5-3(6)1-2-4(7)8/h14-15H,6-13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIZCDQAZLFGWYIB-WLHGVMLRSA-N
XLogP4.58
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.58
H-Bond Donors ≤ 52
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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Related Compounds

(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine
CID 6449154
2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid
CID 3075990
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
CID 11461761
2,5-dimethoxy-4-pentylsulfanylbenzaldehyde
CID 11818038
N-[[4-[2-(dimethylamino)ethyl]-3-methoxyphenyl]methyl]nonanamide
CID 67659751
4-[2-(dimethylamino)ethyl]-2,5-dimethoxybenzaldehyde
CID 141409566
1-(2-decyl-4,5-dimethoxyphenyl)decan-1-one
CID 71424697
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 53240944
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
but-2-enedioic acid;undecane
CID 157202832
2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine
CID 71439166

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine (CID 6449159) is (E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine is CCCCCCCSc1cc(OC)c(CCN(C)C)cc1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine?
The InChIKey is IZCDQAZLFGWYIB-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H33NO2S.C4H4O4/c1-6-7-8-9-10-13-23-19-15-17(21-4)16(11-12-20(2)3)14-18(19)22-5;5-3(6)1-2-4(7)8/h14-15H,6-13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine?
(E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine has a molecular weight of 455.62 g/mol, XLogP of 4.58, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine is sourced from PubChem (CID 6449159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).