(E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine

C23H29N3O4S — CID 6433382

IUPAC(E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine
SMILESCN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H25N3S.C4H4O4/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22;5-3(6)1-2-4(7)8/h5-12,15H,13-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCRWKVVGZQIWPES-WLHGVMLRSA-N
MW443.57 g/mol
LogP3.49
Rot. Bonds7

About (E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine

(E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine (PubChem CID 6433382) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine
PubChem CID6433382
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine
SMILESCN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H25N3S.C4H4O4/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22;5-3(6)1-2-4(7)8/h5-12,15H,13-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCRWKVVGZQIWPES-WLHGVMLRSA-N
XLogP3.49
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', '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;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine?
The IUPAC name of (E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine (CID 6433382) is (E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine is CN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine?
The InChIKey is CRWKVVGZQIWPES-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H25N3S.C4H4O4/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22;5-3(6)1-2-4(7)8/h5-12,15H,13-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine?
(E)-but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine has a molecular weight of 443.57 g/mol, XLogP of 3.49, 7 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;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine is sourced from PubChem (CID 6433382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).