CID 170839938

C34H38N2NaO9S3 — CID 170839938

IUPAC—
SMILESCCC(=Cc1sc2cc(OC)c(OC)cc2[n+]1CCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-].[Na]
InChIInChI=1S/C34H38N2O9S3.Na/c1-5-24(19-34-36(15-9-17-47(37,38)39)28-21-30(43-3)31(44-4)22-32(28)46-34)18-33-35(16-14-23(2)48(40,41)42)27-20-26(12-13-29(27)45-33)25-10-7-6-8-11-25;/h6-8,10-13,18-23H,5,9,14-17H2,1-4H3,(H-,37,38,39,40,41,42);
InChIKeyZAWGSFJCCPCCEM-UHFFFAOYSA-N
MW737.87 g/mol
LogP5.63
Rot. Bonds14

About CID 170839938

CID 170839938 (PubChem CID 170839938) has the molecular formula C34H38N2NaO9S3 and a molecular weight of 737.87 g/mol.

Molecular Properties

Compound NameCID 170839938
PubChem CID170839938
Molecular FormulaC34H38N2NaO9S3
Molecular Weight737.87 g/mol
Exact Mass737.16
IUPAC Name—
SMILESCCC(=Cc1sc2cc(OC)c(OC)cc2[n+]1CCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-].[Na]
InChIInChI=1S/C34H38N2O9S3.Na/c1-5-24(19-34-36(15-9-17-47(37,38)39)28-21-30(43-3)31(44-4)22-32(28)46-34)18-33-35(16-14-23(2)48(40,41)42)27-20-26(12-13-29(27)45-33)25-10-7-6-8-11-25;/h6-8,10-13,18-23H,5,9,14-17H2,1-4H3,(H-,37,38,39,40,41,42);
InChIKeyZAWGSFJCCPCCEM-UHFFFAOYSA-N
XLogP5.63
TPSA146.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.87
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 170839938 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid
CID 59960194
3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59885153
4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 58996154
3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 72605394
4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
CID 6454300
4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 72602094
3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 45048256
3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 59392270
4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59886181
CID 170853610
CID 170853610
3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 54508861
3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 91487251

Frequently Asked Questions

What is the IUPAC name of CID 170839938?
The IUPAC name of CID 170839938 (CID 170839938) is not available.
What is the SMILES notation for CID 170839938?
The canonical SMILES for CID 170839938 is CCC(=Cc1sc2cc(OC)c(OC)cc2[n+]1CCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-].[Na].
What is the InChIKey of CID 170839938?
The InChIKey is ZAWGSFJCCPCCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O9S3.Na/c1-5-24(19-34-36(15-9-17-47(37,38)39)28-21-30(43-3)31(44-4)22-32(28)46-34)18-33-35(16-14-23(2)48(40,41)42)27-20-26(12-13-29(27)45-33)25-10-7-6-8-11-25;/h6-8,10-13,18-23H,5,9,14-17H2,1-4H3,(H-,37,38,39,40,41,42);.
What are the key properties of CID 170839938?
CID 170839938 has a molecular weight of 737.87 g/mol, XLogP of 5.63, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170839938 is sourced from PubChem (CID 170839938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).