bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine

C27H32N2O8S — CID 6445055

IUPACbis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1cccc2c1sc1ccccc12.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H24N2S.2C4H4O4/c1-3-21(4-2)13-12-20-14-15-8-7-10-17-16-9-5-6-11-18(16)22-19(15)17;2*5-3(6)1-2-4(7)8/h5-11,20H,3-4,12-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyCOMOKTVYJQIJLE-SPIKMXEPSA-N
MW544.63 g/mol
LogP3.91
Rot. Bonds11

About bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine

bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine (PubChem CID 6445055) has the molecular formula C27H32N2O8S and a molecular weight of 544.63 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine
PubChem CID6445055
Molecular FormulaC27H32N2O8S
Molecular Weight544.63 g/mol
Exact Mass544.19
IUPAC Namebis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1cccc2c1sc1ccccc12.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H24N2S.2C4H4O4/c1-3-21(4-2)13-12-20-14-15-8-7-10-17-16-9-5-6-11-18(16)22-19(15)17;2*5-3(6)1-2-4(7)8/h5-11,20H,3-4,12-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyCOMOKTVYJQIJLE-SPIKMXEPSA-N
XLogP3.91
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine (CID 6445055) is bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCc1cccc2c1sc1ccccc12.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is COMOKTVYJQIJLE-SPIKMXEPSA-N. The full InChI is InChI=1S/C19H24N2S.2C4H4O4/c1-3-21(4-2)13-12-20-14-15-8-7-10-17-16-9-5-6-11-18(16)22-19(15)17;2*5-3(6)1-2-4(7)8/h5-11,20H,3-4,12-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine?
bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 544.63 g/mol, XLogP of 3.91, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);N-(dibenzothiophen-4-ylmethyl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 6445055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).