1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine

C34H43N5S — CID 10415246

IUPAC1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)/C(N)=N/c1ccccc1
InChIInChI=1S/C34H43N5S/c1-2-3-4-5-16-25-39(33(35)36-30-23-14-8-15-24-30)26-17-9-18-27-40-34-37-31(28-19-10-6-11-20-28)32(38-34)29-21-12-7-13-22-29/h6-8,10-15,19-24H,2-5,9,16-18,25-27H2,1H3,(H2,35,36)(H,37,38)
InChIKeyRZXKSGGKCGNWEZ-UHFFFAOYSA-N
MW553.82 g/mol
LogP8.92
Rot. Bonds16

About 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine

1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine (PubChem CID 10415246) has the molecular formula C34H43N5S and a molecular weight of 553.82 g/mol. Its IUPAC name is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine.

Molecular Properties

Compound Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine
PubChem CID10415246
Molecular FormulaC34H43N5S
Molecular Weight553.82 g/mol
Exact Mass553.32
IUPAC Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)/C(N)=N/c1ccccc1
InChIInChI=1S/C34H43N5S/c1-2-3-4-5-16-25-39(33(35)36-30-23-14-8-15-24-30)26-17-9-18-27-40-34-37-31(28-19-10-6-11-20-28)32(38-34)29-21-12-7-13-22-29/h6-8,10-15,19-24H,2-5,9,16-18,25-27H2,1H3,(H2,35,36)(H,37,38)
InChIKeyRZXKSGGKCGNWEZ-UHFFFAOYSA-N
XLogP8.92
TPSA70.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.82
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine?
The IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine (CID 10415246) is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine.
What is the SMILES notation for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine?
The canonical SMILES for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)/C(N)=N/c1ccccc1.
What is the InChIKey of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine?
The InChIKey is RZXKSGGKCGNWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5S/c1-2-3-4-5-16-25-39(33(35)36-30-23-14-8-15-24-30)26-17-9-18-27-40-34-37-31(28-19-10-6-11-20-28)32(38-34)29-21-12-7-13-22-29/h6-8,10-15,19-24H,2-5,9,16-18,25-27H2,1H3,(H2,35,36)(H,37,38).
What are the key properties of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine?
1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine has a molecular weight of 553.82 g/mol, XLogP of 8.92, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-2-phenylguanidine is sourced from PubChem (CID 10415246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).