phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate

C36H45N3O4S — CID 10371625

IUPACphenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Oc1ccccc1
InChIInChI=1S/C36H45N3O4S/c1-4-5-6-7-12-25-39(36(40)43-32-15-10-8-11-16-32)26-13-9-14-27-44-35-37-33(28-17-21-30(41-2)22-18-28)34(38-35)29-19-23-31(42-3)24-20-29/h8,10-11,15-24H,4-7,9,12-14,25-27H2,1-3H3,(H,37,38)
InChIKeyIKWUUFRYJJHPBS-UHFFFAOYSA-N
MW615.84 g/mol
LogP9.49
Rot. Bonds18

About phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate

phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate (PubChem CID 10371625) has the molecular formula C36H45N3O4S and a molecular weight of 615.84 g/mol. Its IUPAC name is phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate.

Molecular Properties

Compound Namephenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate
PubChem CID10371625
Molecular FormulaC36H45N3O4S
Molecular Weight615.84 g/mol
Exact Mass615.31
IUPAC Namephenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Oc1ccccc1
InChIInChI=1S/C36H45N3O4S/c1-4-5-6-7-12-25-39(36(40)43-32-15-10-8-11-16-32)26-13-9-14-27-44-35-37-33(28-17-21-30(41-2)22-18-28)34(38-35)29-19-23-31(42-3)24-20-29/h8,10-11,15-24H,4-7,9,12-14,25-27H2,1-3H3,(H,37,38)
InChIKeyIKWUUFRYJJHPBS-UHFFFAOYSA-N
XLogP9.49
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate?
The IUPAC name of phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate (CID 10371625) is phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate.
What is the SMILES notation for phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate?
The canonical SMILES for phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate is CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate?
The InChIKey is IKWUUFRYJJHPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O4S/c1-4-5-6-7-12-25-39(36(40)43-32-15-10-8-11-16-32)26-13-9-14-27-44-35-37-33(28-17-21-30(41-2)22-18-28)34(38-35)29-19-23-31(42-3)24-20-29/h8,10-11,15-24H,4-7,9,12-14,25-27H2,1-3H3,(H,37,38).
What are the key properties of phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate?
phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate has a molecular weight of 615.84 g/mol, XLogP of 9.49, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate is sourced from PubChem (CID 10371625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).