N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline

C37H31N4S+ — CID 51350101

IUPACN-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
SMILESCN(/C=C/c1n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2[n+]1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C37H31N4S/c1-39(30-15-7-3-8-16-30)25-24-36-40(26-23-28-13-5-2-6-14-28)34-27-29(37-38-32-19-11-12-20-35(32)42-37)21-22-33(34)41(36)31-17-9-4-10-18-31/h2-22,24-25,27H,23,26H2,1H3/q+1
InChIKeyMLEAVXAFICKYRI-UHFFFAOYSA-N
MW563.75 g/mol
LogP8.54
Rot. Bonds8

About N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline

N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline (PubChem CID 51350101) has the molecular formula C37H31N4S+ and a molecular weight of 563.75 g/mol. Its IUPAC name is N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline.

Molecular Properties

Compound NameN-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
PubChem CID51350101
Molecular FormulaC37H31N4S+
Molecular Weight563.75 g/mol
Exact Mass563.23
IUPAC NameN-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
SMILESCN(/C=C/c1n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2[n+]1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C37H31N4S/c1-39(30-15-7-3-8-16-30)25-24-36-40(26-23-28-13-5-2-6-14-28)34-27-29(37-38-32-19-11-12-20-35(32)42-37)21-22-33(34)41(36)31-17-9-4-10-18-31/h2-22,24-25,27H,23,26H2,1H3/q+1
InChIKeyMLEAVXAFICKYRI-UHFFFAOYSA-N
XLogP8.54
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine
CID 23748711
2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole
CID 51349824
N-[(E)-2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 51349692
3-[(2E)-6-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 136568748
2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid
CID 4117651
2-[1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-5-yl]-1,3-benzothiazole
CID 51350635
9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
CID 126585577
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 170267406
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine
CID 170266724
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline?
The IUPAC name of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline (CID 51350101) is N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline.
What is the SMILES notation for N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline?
The canonical SMILES for N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline is CN(/C=C/c1n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2[n+]1CCc1ccccc1)c1ccccc1.
What is the InChIKey of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline?
The InChIKey is MLEAVXAFICKYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N4S/c1-39(30-15-7-3-8-16-30)25-24-36-40(26-23-28-13-5-2-6-14-28)34-27-29(37-38-32-19-11-12-20-35(32)42-37)21-22-33(34)41(36)31-17-9-4-10-18-31/h2-22,24-25,27H,23,26H2,1H3/q+1.
What are the key properties of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline?
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline has a molecular weight of 563.75 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline is sourced from PubChem (CID 51350101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).