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

C44H64N8O2S — CID 71450373

IUPAC2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCCCCCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCCCCCC)c(C)c2C)nc2ccccc21
InChIInChI=1S/C44H64N8O2S/c1-5-7-9-11-13-15-17-23-29-51-37-27-21-19-25-35(37)47-39(51)31-45-49-43(53)41-33(3)34(4)42(55-41)44(54)50-46-32-40-48-36-26-20-22-28-38(36)52(40)30-24-18-16-14-12-10-8-6-2/h19-22,25-28,45-46H,5-18,23-24,29-32H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyPQNNVLYBULWVHI-UHFFFAOYSA-N
MW769.12 g/mol
LogP10.21
Rot. Bonds26

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

2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide (PubChem CID 71450373) has the molecular formula C44H64N8O2S and a molecular weight of 769.12 g/mol. Its IUPAC name is 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide.

Molecular Properties

Compound Name2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
PubChem CID71450373
Molecular FormulaC44H64N8O2S
Molecular Weight769.12 g/mol
Exact Mass768.49
IUPAC Name2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCCCCCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCCCCCC)c(C)c2C)nc2ccccc21
InChIInChI=1S/C44H64N8O2S/c1-5-7-9-11-13-15-17-23-29-51-37-27-21-19-25-35(37)47-39(51)31-45-49-43(53)41-33(3)34(4)42(55-41)44(54)50-46-32-40-48-36-26-20-22-28-38(36)52(40)30-24-18-16-14-12-10-8-6-2/h19-22,25-28,45-46H,5-18,23-24,29-32H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyPQNNVLYBULWVHI-UHFFFAOYSA-N
XLogP10.21
TPSA117.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.12
LogP ≤ 510.21
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-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The IUPAC name of 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide (CID 71450373) is 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide.
What is the SMILES notation for 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The canonical SMILES for 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide is CCCCCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCCCCCC)c(C)c2C)nc2ccccc21.
What is the InChIKey of 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The InChIKey is PQNNVLYBULWVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N8O2S/c1-5-7-9-11-13-15-17-23-29-51-37-27-21-19-25-35(37)47-39(51)31-45-49-43(53)41-33(3)34(4)42(55-41)44(54)50-46-32-40-48-36-26-20-22-28-38(36)52(40)30-24-18-16-14-12-10-8-6-2/h19-22,25-28,45-46H,5-18,23-24,29-32H2,1-4H3,(H,49,53)(H,50,54).
What are the key properties of 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide has a molecular weight of 769.12 g/mol, XLogP of 10.21, 26 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-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide is sourced from PubChem (CID 71450373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).