(E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid

C38H36N2O5S2 — CID 172538208

IUPAC(E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid
SMILESC/C=C/C(CCN1c2ccccc2Sc2ccc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc21)S(=O)(=O)O
InChIInChI=1S/C38H36N2O5S2/c1-4-7-34(47(41,42)43)24-25-39-35-8-5-6-9-37(35)46-38-23-12-28(26-36(38)39)27-10-13-29(14-11-27)40(30-15-19-32(44-2)20-16-30)31-17-21-33(45-3)22-18-31/h4-23,26,34H,24-25H2,1-3H3,(H,41,42,43)/b7-4+
InChIKeyROLYDJRGFVHLAQ-QPJJXVBHSA-N
MW664.85 g/mol
LogP9.67
Rot. Bonds11

About (E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid

(E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid (PubChem CID 172538208) has the molecular formula C38H36N2O5S2 and a molecular weight of 664.85 g/mol. Its IUPAC name is (E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid.

Molecular Properties

Compound Name(E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid
PubChem CID172538208
Molecular FormulaC38H36N2O5S2
Molecular Weight664.85 g/mol
Exact Mass664.21
IUPAC Name(E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid
SMILESC/C=C/C(CCN1c2ccccc2Sc2ccc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc21)S(=O)(=O)O
InChIInChI=1S/C38H36N2O5S2/c1-4-7-34(47(41,42)43)24-25-39-35-8-5-6-9-37(35)46-38-23-12-28(26-36(38)39)27-10-13-29(14-11-27)40(30-15-19-32(44-2)20-16-30)31-17-21-33(45-3)22-18-31/h4-23,26,34H,24-25H2,1-3H3,(H,41,42,43)/b7-4+
InChIKeyROLYDJRGFVHLAQ-QPJJXVBHSA-N
XLogP9.67
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid with MolForge

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Related Compounds

cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate
CID 172538257
3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 18847
3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-phenylpropane-1-sulfonic acid
CID 171729835
4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 90228188
4-[4-(N-(4-methoxyphenyl)anilino)phenyl]-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 90228198
but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 53395205
(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 6420056
3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid
CID 171729799
6-methoxy-N-[4-[4-(N-(6-methoxynaphthalen-2-yl)anilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 101349643
[(2S)-3-(2-methoxyphenothiazin-10-yl)-2-methylpropyl]-dimethylazanium
CID 6919170
2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 90213954
1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate
CID 59937632

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid?
The IUPAC name of (E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid (CID 172538208) is (E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid.
What is the SMILES notation for (E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid?
The canonical SMILES for (E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid is C/C=C/C(CCN1c2ccccc2Sc2ccc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc21)S(=O)(=O)O.
What is the InChIKey of (E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid?
The InChIKey is ROLYDJRGFVHLAQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C38H36N2O5S2/c1-4-7-34(47(41,42)43)24-25-39-35-8-5-6-9-37(35)46-38-23-12-28(26-36(38)39)27-10-13-29(14-11-27)40(30-15-19-32(44-2)20-16-30)31-17-21-33(45-3)22-18-31/h4-23,26,34H,24-25H2,1-3H3,(H,41,42,43)/b7-4+.
What are the key properties of (E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid?
(E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid has a molecular weight of 664.85 g/mol, XLogP of 9.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid is sourced from PubChem (CID 172538208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).