N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide

C22H38N2O3S — CID 91057374

IUPACN-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide
SMILESCCCCCCCCCn1c(O)cc(SCCNC(=O)C2CCCCC2)c1O
InChIInChI=1S/C22H38N2O3S/c1-2-3-4-5-6-7-11-15-24-20(25)17-19(22(24)27)28-16-14-23-21(26)18-12-9-8-10-13-18/h17-18,25,27H,2-16H2,1H3,(H,23,26)
InChIKeyGJDUYJWRMBBJMF-UHFFFAOYSA-N
MW410.62 g/mol
LogP5.44
Rot. Bonds13

About N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide

N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide (PubChem CID 91057374) has the molecular formula C22H38N2O3S and a molecular weight of 410.62 g/mol. Its IUPAC name is N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide
PubChem CID91057374
Molecular FormulaC22H38N2O3S
Molecular Weight410.62 g/mol
Exact Mass410.26
IUPAC NameN-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide
SMILESCCCCCCCCCn1c(O)cc(SCCNC(=O)C2CCCCC2)c1O
InChIInChI=1S/C22H38N2O3S/c1-2-3-4-5-6-7-11-15-24-20(25)17-19(22(24)27)28-16-14-23-21(26)18-12-9-8-10-13-18/h17-18,25,27H,2-16H2,1H3,(H,23,26)
InChIKeyGJDUYJWRMBBJMF-UHFFFAOYSA-N
XLogP5.44
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide (CID 91057374) is N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide is CCCCCCCCCn1c(O)cc(SCCNC(=O)C2CCCCC2)c1O.
What is the InChIKey of N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide?
The InChIKey is GJDUYJWRMBBJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O3S/c1-2-3-4-5-6-7-11-15-24-20(25)17-19(22(24)27)28-16-14-23-21(26)18-12-9-8-10-13-18/h17-18,25,27H,2-16H2,1H3,(H,23,26).
What are the key properties of N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide?
N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide has a molecular weight of 410.62 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide is sourced from PubChem (CID 91057374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).