cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate

C44H42CsN3O7S2 — CID 172538257

IUPACcesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)N(CCC(C)S(=O)(=O)[O-])c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2S3)cc1.[Cs+]
InChIInChI=1S/C44H43N3O7S2.Cs/c1-30(56(48,49)50)26-27-45-41-28-35(46(31-6-16-37(51-2)17-7-31)32-8-18-38(52-3)19-9-32)14-24-43(41)55-44-25-15-36(29-42(44)45)47(33-10-20-39(53-4)21-11-33)34-12-22-40(54-5)23-13-34;/h6-25,28-30H,26-27H2,1-5H3,(H,48,49,50);/q;+1/p-1
InChIKeyJUVWTZAWHUINAN-UHFFFAOYSA-M
MW921.87 g/mol
LogP7.59
Rot. Bonds14

About cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate

cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate (PubChem CID 172538257) has the molecular formula C44H42CsN3O7S2 and a molecular weight of 921.87 g/mol. Its IUPAC name is cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate.

Molecular Properties

Compound Namecesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate
PubChem CID172538257
Molecular FormulaC44H42CsN3O7S2
Molecular Weight921.87 g/mol
Exact Mass921.15
IUPAC Namecesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)N(CCC(C)S(=O)(=O)[O-])c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2S3)cc1.[Cs+]
InChIInChI=1S/C44H43N3O7S2.Cs/c1-30(56(48,49)50)26-27-45-41-28-35(46(31-6-16-37(51-2)17-7-31)32-8-18-38(52-3)19-9-32)14-24-43(41)55-44-25-15-36(29-42(44)45)47(33-10-20-39(53-4)21-11-33)34-12-22-40(54-5)23-13-34;/h6-25,28-30H,26-27H2,1-5H3,(H,48,49,50);/q;+1/p-1
InChIKeyJUVWTZAWHUINAN-UHFFFAOYSA-M
XLogP7.59
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.87
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate with MolForge

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Related Compounds

(E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid
CID 172538208
sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate
CID 171729894
N,N-diethylethanamine;4-[2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
CID 173327761
N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
CID 173327760
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
CID 146021321
4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate
CID 59913702
3-[5-methoxy-2-[(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 59943301
sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate
CID 171729781
sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate
CID 139603653
(2R)-3-(2-methoxyphenothiazin-10-yl)-N,2-dimethylpropan-1-amine;hydrochloride
CID 57347647
(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 6420056

Frequently Asked Questions

What is the IUPAC name of cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate?
The IUPAC name of cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate (CID 172538257) is cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate.
What is the SMILES notation for cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate?
The canonical SMILES for cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate is COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)N(CCC(C)S(=O)(=O)[O-])c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2S3)cc1.[Cs+].
What is the InChIKey of cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate?
The InChIKey is JUVWTZAWHUINAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H43N3O7S2.Cs/c1-30(56(48,49)50)26-27-45-41-28-35(46(31-6-16-37(51-2)17-7-31)32-8-18-38(52-3)19-9-32)14-24-43(41)55-44-25-15-36(29-42(44)45)47(33-10-20-39(53-4)21-11-33)34-12-22-40(54-5)23-13-34;/h6-25,28-30H,26-27H2,1-5H3,(H,48,49,50);/q;+1/p-1.
What are the key properties of cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate?
cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate has a molecular weight of 921.87 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate is sourced from PubChem (CID 172538257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).