ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide

C32H61NO3S — CID 163381079

IUPACethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide
SMILESC=C.CCCCCCCCCCC#CCCCCCCCCC(=O)NCCOCCCCCOCCS
InChIInChI=1S/C30H57NO3S.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-30(32)31-24-27-33-25-21-19-22-26-34-28-29-35;1-2/h35H,2-10,13-29H2,1H3,(H,31,32);1-2H2
InChIKeyZZJKUQXMVPPTIW-UHFFFAOYSA-N
MW539.91 g/mol
LogP8.69
Rot. Bonds27

About ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide

ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide (PubChem CID 163381079) has the molecular formula C32H61NO3S and a molecular weight of 539.91 g/mol. Its IUPAC name is ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide.

Molecular Properties

Compound Nameethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide
PubChem CID163381079
Molecular FormulaC32H61NO3S
Molecular Weight539.91 g/mol
Exact Mass539.44
IUPAC Nameethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide
SMILESC=C.CCCCCCCCCCC#CCCCCCCCCC(=O)NCCOCCCCCOCCS
InChIInChI=1S/C30H57NO3S.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-30(32)31-24-27-33-25-21-19-22-26-34-28-29-35;1-2/h35H,2-10,13-29H2,1H3,(H,31,32);1-2H2
InChIKeyZZJKUQXMVPPTIW-UHFFFAOYSA-N
XLogP8.69
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.91
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-16-sulfanylhexadecanamide
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N-[2-(2-methoxyethoxy)ethyl]pentacosa-10,12-diynamide
CID 59079215
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]decanamide
CID 129058822
N-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide
CID 141224382
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]heptanamide
CID 170040570
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]hexadecanamide
CID 102228656
N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide
CID 129273063
N-(2-sulfanylethyl)octanamide
CID 521749
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335
N-[2-(2-aminooxyethoxy)ethyl]octadecanamide
CID 87339139
N-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethyl]icosanamide
CID 171841567
N,N'-di(tetradecyl)docosa-10,12-diynediamide
CID 146309118

Frequently Asked Questions

What is the IUPAC name of ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide?
The IUPAC name of ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide (CID 163381079) is ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide.
What is the SMILES notation for ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide?
The canonical SMILES for ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide is C=C.CCCCCCCCCCC#CCCCCCCCCC(=O)NCCOCCCCCOCCS.
What is the InChIKey of ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide?
The InChIKey is ZZJKUQXMVPPTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO3S.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-30(32)31-24-27-33-25-21-19-22-26-34-28-29-35;1-2/h35H,2-10,13-29H2,1H3,(H,31,32);1-2H2.
What are the key properties of ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide?
ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide has a molecular weight of 539.91 g/mol, XLogP of 8.69, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide is sourced from PubChem (CID 163381079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).