N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide

C23H40N2O3S — CID 91193830

IUPACN-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide
SMILESC=C(NC(=O)C(CC)CCCC)Sc1cc(O)n(CCCCCCCCC)c1O
InChIInChI=1S/C23H40N2O3S/c1-5-8-10-11-12-13-14-16-25-21(26)17-20(23(25)28)29-18(4)24-22(27)19(7-3)15-9-6-2/h17,19,26,28H,4-16H2,1-3H3,(H,24,27)
InChIKeyFPFPVNYVWQFKRR-UHFFFAOYSA-N
MW424.65 g/mol
LogP6.55
Rot. Bonds16

About N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide

N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide (PubChem CID 91193830) has the molecular formula C23H40N2O3S and a molecular weight of 424.65 g/mol. Its IUPAC name is N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide
PubChem CID91193830
Molecular FormulaC23H40N2O3S
Molecular Weight424.65 g/mol
Exact Mass424.28
IUPAC NameN-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide
SMILESC=C(NC(=O)C(CC)CCCC)Sc1cc(O)n(CCCCCCCCC)c1O
InChIInChI=1S/C23H40N2O3S/c1-5-8-10-11-12-13-14-16-25-21(26)17-20(23(25)28)29-18(4)24-22(27)19(7-3)15-9-6-2/h17,19,26,28H,4-16H2,1-3H3,(H,24,27)
InChIKeyFPFPVNYVWQFKRR-UHFFFAOYSA-N
XLogP6.55
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide?
The IUPAC name of N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide (CID 91193830) is N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide.
What is the SMILES notation for N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide?
The canonical SMILES for N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide is C=C(NC(=O)C(CC)CCCC)Sc1cc(O)n(CCCCCCCCC)c1O.
What is the InChIKey of N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide?
The InChIKey is FPFPVNYVWQFKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O3S/c1-5-8-10-11-12-13-14-16-25-21(26)17-20(23(25)28)29-18(4)24-22(27)19(7-3)15-9-6-2/h17,19,26,28H,4-16H2,1-3H3,(H,24,27).
What are the key properties of N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide?
N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide has a molecular weight of 424.65 g/mol, XLogP of 6.55, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide is sourced from PubChem (CID 91193830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).