2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide

C23H31NO3S — CID 14480076

IUPAC2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESCCCCCC#CCC#CCC#CCC#CCSCC(=O)NCCOCCO
InChIInChI=1S/C23H31NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-22-23(26)24-17-19-27-20-18-25/h25H,2-5,8,11,14,17-22H2,1H3,(H,24,26)
InChIKeyLMEZCFJALRZXKE-UHFFFAOYSA-N
MW401.57 g/mol
LogP2.61
Rot. Bonds11

About 2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide

2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 14480076) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide
PubChem CID14480076
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESCCCCCC#CCC#CCC#CCC#CCSCC(=O)NCCOCCO
InChIInChI=1S/C23H31NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-22-23(26)24-17-19-27-20-18-25/h25H,2-5,8,11,14,17-22H2,1H3,(H,24,26)
InChIKeyLMEZCFJALRZXKE-UHFFFAOYSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptadeca-2,5,8-triynylsulfanyl-N-(2-hydroxyethyl)acetamide
CID 14480068
N[(2-hydroxyethyl) oxyethyl]-3-thia-5,8,11-eicosatriynamide
CID 14480073
N-[2-(1-heptadecylsulfanyl-3-hydroxypropan-2-yl)oxyethyl]acetamide
CID 20462336
S-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate
CID 22377131
S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate
CID 57192967
N-[2-(2-hydroxyethoxy)ethyl]-2-methylsulfanylacetamide;methane
CID 157924292
2-(2-aminoethylsulfanyl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 84555508

Frequently Asked Questions

What is the IUPAC name of 2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The IUPAC name of 2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 14480076) is 2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide.
What is the SMILES notation for 2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The canonical SMILES for 2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide is CCCCCC#CCC#CCC#CCC#CCSCC(=O)NCCOCCO.
What is the InChIKey of 2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The InChIKey is LMEZCFJALRZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-22-23(26)24-17-19-27-20-18-25/h25H,2-5,8,11,14,17-22H2,1H3,(H,24,26).
What are the key properties of 2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 401.57 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 14480076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).