4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

C30H30IN3OS — CID 172948432

IUPAC4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
SMILESCOc1ccc2c(c1)N(C)/C(=C/c1cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc13)S2.[I-]
InChIInChI=1S/C30H30N3OS.HI/c1-31(2)23-13-10-21(11-14-23)12-15-24-18-22(26-8-6-7-9-27(26)32(24)3)19-30-33(4)28-20-25(34-5)16-17-29(28)35-30;/h6-20H,1-5H3;1H/q+1;/p-1
InChIKeySPWXAZXZGDAJGD-UHFFFAOYSA-M
MW607.56 g/mol
LogP3.45
Rot. Bonds5

About 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (PubChem CID 172948432) has the molecular formula C30H30IN3OS and a molecular weight of 607.56 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
PubChem CID172948432
Molecular FormulaC30H30IN3OS
Molecular Weight607.56 g/mol
Exact Mass607.12
IUPAC Name4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
SMILESCOc1ccc2c(c1)N(C)/C(=C/c1cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc13)S2.[I-]
InChIInChI=1S/C30H30N3OS.HI/c1-31(2)23-13-10-21(11-14-23)12-15-24-18-22(26-8-6-7-9-27(26)32(24)3)19-30-33(4)28-20-25(34-5)16-17-29(28)35-30;/h6-20H,1-5H3;1H/q+1;/p-1
InChIKeySPWXAZXZGDAJGD-UHFFFAOYSA-M
XLogP3.45
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (CID 172948432) is 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is COc1ccc2c(c1)N(C)/C(=C/c1cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc13)S2.[I-].
What is the InChIKey of 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is SPWXAZXZGDAJGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30N3OS.HI/c1-31(2)23-13-10-21(11-14-23)12-15-24-18-22(26-8-6-7-9-27(26)32(24)3)19-30-33(4)28-20-25(34-5)16-17-29(28)35-30;/h6-20H,1-5H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 607.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 172948432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).