4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide

C47H47IN4S — CID 164615750

IUPAC4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide
SMILESCC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-]
InChIInChI=1S/C47H47N4S.HI/c1-36-28-32-49(33-29-36)30-13-31-50-45-20-11-12-21-46(45)52-47(50)35-38-34-42(48(2)44-19-10-9-18-43(38)44)27-24-37-22-25-41(26-23-37)51(39-14-5-3-6-15-39)40-16-7-4-8-17-40;/h3-12,14-27,34-36H,13,28-33H2,1-2H3;1H/q+1;/p-1
InChIKeyQJXFPYUKLNMZLM-UHFFFAOYSA-M
MW826.89 g/mol
LogP8.34
Rot. Bonds10

About 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide

4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide (PubChem CID 164615750) has the molecular formula C47H47IN4S and a molecular weight of 826.89 g/mol. Its IUPAC name is 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide.

Molecular Properties

Compound Name4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide
PubChem CID164615750
Molecular FormulaC47H47IN4S
Molecular Weight826.89 g/mol
Exact Mass826.26
IUPAC Name4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide
SMILESCC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-]
InChIInChI=1S/C47H47N4S.HI/c1-36-28-32-49(33-29-36)30-13-31-50-45-20-11-12-21-46(45)52-47(50)35-38-34-42(48(2)44-19-10-9-18-43(38)44)27-24-37-22-25-41(26-23-37)51(39-14-5-3-6-15-39)40-16-7-4-8-17-40;/h3-12,14-27,34-36H,13,28-33H2,1-2H3;1H/q+1;/p-1
InChIKeyQJXFPYUKLNMZLM-UHFFFAOYSA-M
XLogP8.34
TPSA13.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.89
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?
The IUPAC name of 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide (CID 164615750) is 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide.
What is the SMILES notation for 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?
The canonical SMILES for 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide is CC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-].
What is the InChIKey of 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?
The InChIKey is QJXFPYUKLNMZLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H47N4S.HI/c1-36-28-32-49(33-29-36)30-13-31-50-45-20-11-12-21-46(45)52-47(50)35-38-34-42(48(2)44-19-10-9-18-43(38)44)27-24-37-22-25-41(26-23-37)51(39-14-5-3-6-15-39)40-16-7-4-8-17-40;/h3-12,14-27,34-36H,13,28-33H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?
4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide has a molecular weight of 826.89 g/mol, XLogP of 8.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide is sourced from PubChem (CID 164615750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).