(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine

C22H26N2O5S — CID 6433365

IUPAC(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
SMILESCOc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H22N2OS.C4H4O4/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZWLMLVIUWRUDBD-BTJKTKAUSA-N
MW430.53 g/mol
LogP3.96
Rot. Bonds7

About (Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine

(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine (PubChem CID 6433365) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
PubChem CID6433365
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
SMILESCOc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H22N2OS.C4H4O4/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZWLMLVIUWRUDBD-BTJKTKAUSA-N
XLogP3.96
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine (CID 6433365) is (Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine is COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is ZWLMLVIUWRUDBD-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H22N2OS.C4H4O4/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine?
(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 430.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6433365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).