(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine

C27H33NO4S — CID 6444718

IUPAC(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine
SMILESCCCCCc1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H29NS.C4H4O4/c1-4-5-6-10-18-14-15-23-21(17-18)19(12-9-16-24(2)3)20-11-7-8-13-22(20)25-23;5-3(6)1-2-4(7)8/h7-8,11-15,17H,4-6,9-10,16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b19-12+;2-1+
InChIKeyIZCHZOYOPNLIKW-IOKHHRLASA-N
MW467.63 g/mol
LogP5.98
Rot. Bonds9

About (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine

(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine (PubChem CID 6444718) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine
PubChem CID6444718
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC Name(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine
SMILESCCCCCc1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H29NS.C4H4O4/c1-4-5-6-10-18-14-15-23-21(17-18)19(12-9-16-24(2)3)20-11-7-8-13-22(20)25-23;5-3(6)1-2-4(7)8/h7-8,11-15,17H,4-6,9-10,16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b19-12+;2-1+
InChIKeyIZCHZOYOPNLIKW-IOKHHRLASA-N
XLogP5.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'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;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine (CID 6444718) is (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine is CCCCCc1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine?
The InChIKey is IZCHZOYOPNLIKW-IOKHHRLASA-N. The full InChI is InChI=1S/C23H29NS.C4H4O4/c1-4-5-6-10-18-14-15-23-21(17-18)19(12-9-16-24(2)3)20-11-7-8-13-22(20)25-23;5-3(6)1-2-4(7)8/h7-8,11-15,17H,4-6,9-10,16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b19-12+;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine?
(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine has a molecular weight of 467.63 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine is sourced from PubChem (CID 6444718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).