(4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium

C37H39N8O2S+ — CID 54188160

IUPAC(4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium
SMILESCCNCCC[N+](CC)(C1=CC(=CC2Sc3ccccc3N2C)c2ccccc2N1c1ccccc1)c1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C37H39N8O2S/c1-4-39-22-13-23-45(5-2,34-21-20-28(40-41-38)26-33(34)44(46)47)36-24-27(25-37-42(3)32-18-11-12-19-35(32)48-37)30-16-9-10-17-31(30)43(36)29-14-7-6-8-15-29/h6-12,14-21,24-26,37,39H,4-5,13,22-23H2,1-3H3/q+1
InChIKeySZOOQQNBEWEBDI-UHFFFAOYSA-N
MW659.84 g/mol
LogP9.51
Rot. Bonds12

About (4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium

(4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium (PubChem CID 54188160) has the molecular formula C37H39N8O2S+ and a molecular weight of 659.84 g/mol. Its IUPAC name is (4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium.

Molecular Properties

Compound Name(4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium
PubChem CID54188160
Molecular FormulaC37H39N8O2S+
Molecular Weight659.84 g/mol
Exact Mass659.29
IUPAC Name(4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium
SMILESCCNCCC[N+](CC)(C1=CC(=CC2Sc3ccccc3N2C)c2ccccc2N1c1ccccc1)c1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C37H39N8O2S/c1-4-39-22-13-23-45(5-2,34-21-20-28(40-41-38)26-33(34)44(46)47)36-24-27(25-37-42(3)32-18-11-12-19-35(32)48-37)30-16-9-10-17-31(30)43(36)29-14-7-6-8-15-29/h6-12,14-21,24-26,37,39H,4-5,13,22-23H2,1-3H3/q+1
InChIKeySZOOQQNBEWEBDI-UHFFFAOYSA-N
XLogP9.51
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium?
The IUPAC name of (4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium (CID 54188160) is (4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium.
What is the SMILES notation for (4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium?
The canonical SMILES for (4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium is CCNCCC[N+](CC)(C1=CC(=CC2Sc3ccccc3N2C)c2ccccc2N1c1ccccc1)c1ccc(N=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of (4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium?
The InChIKey is SZOOQQNBEWEBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N8O2S/c1-4-39-22-13-23-45(5-2,34-21-20-28(40-41-38)26-33(34)44(46)47)36-24-27(25-37-42(3)32-18-11-12-19-35(32)48-37)30-16-9-10-17-31(30)43(36)29-14-7-6-8-15-29/h6-12,14-21,24-26,37,39H,4-5,13,22-23H2,1-3H3/q+1.
What are the key properties of (4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium?
(4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium has a molecular weight of 659.84 g/mol, XLogP of 9.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium is sourced from PubChem (CID 54188160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).