2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide

C36H48N8O2S — CID 71455742

IUPAC2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCC)c(C)c2C)nc2ccccc21
InChIInChI=1S/C36H48N8O2S/c1-5-7-9-15-21-43-29-19-13-11-17-27(29)39-31(43)23-37-41-35(45)33-25(3)26(4)34(47-33)36(46)42-38-24-32-40-28-18-12-14-20-30(28)44(32)22-16-10-8-6-2/h11-14,17-20,37-38H,5-10,15-16,21-24H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyZTPAEZJORJXHAK-UHFFFAOYSA-N
MW656.90 g/mol
LogP7.09
Rot. Bonds18

About 2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide

2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide (PubChem CID 71455742) has the molecular formula C36H48N8O2S and a molecular weight of 656.90 g/mol. Its IUPAC name is 2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide.

Molecular Properties

Compound Name2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
PubChem CID71455742
Molecular FormulaC36H48N8O2S
Molecular Weight656.90 g/mol
Exact Mass656.36
IUPAC Name2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCC)c(C)c2C)nc2ccccc21
InChIInChI=1S/C36H48N8O2S/c1-5-7-9-15-21-43-29-19-13-11-17-27(29)39-31(43)23-37-41-35(45)33-25(3)26(4)34(47-33)36(46)42-38-24-32-40-28-18-12-14-20-30(28)44(32)22-16-10-8-6-2/h11-14,17-20,37-38H,5-10,15-16,21-24H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyZTPAEZJORJXHAK-UHFFFAOYSA-N
XLogP7.09
TPSA117.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The IUPAC name of 2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide (CID 71455742) is 2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide.
What is the SMILES notation for 2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The canonical SMILES for 2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide is CCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCC)c(C)c2C)nc2ccccc21.
What is the InChIKey of 2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The InChIKey is ZTPAEZJORJXHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O2S/c1-5-7-9-15-21-43-29-19-13-11-17-27(29)39-31(43)23-37-41-35(45)33-25(3)26(4)34(47-33)36(46)42-38-24-32-40-28-18-12-14-20-30(28)44(32)22-16-10-8-6-2/h11-14,17-20,37-38H,5-10,15-16,21-24H2,1-4H3,(H,41,45)(H,42,46).
What are the key properties of 2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide has a molecular weight of 656.90 g/mol, XLogP of 7.09, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',5-N'-bis[(1-hexylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide is sourced from PubChem (CID 71455742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).