N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide

C33H61NO5S — CID 171471379

IUPACN-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
SMILESCCCCCCCCCCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1ccsc1
InChIInChI=1S/C33H61NO5S/c1-2-3-4-5-6-12-15-18-22-36-24-26-38-28-29-39-27-25-37-23-19-16-13-10-8-7-9-11-14-17-21-34-33(35)32-20-30-40-31-32/h20,30-31H,2-19,21-29H2,1H3,(H,34,35)
InChIKeyAOJUOVVZDCHTGT-UHFFFAOYSA-N
MW583.92 g/mol
LogP8.59
Rot. Bonds32

About N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide

N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide (PubChem CID 171471379) has the molecular formula C33H61NO5S and a molecular weight of 583.92 g/mol. Its IUPAC name is N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
PubChem CID171471379
Molecular FormulaC33H61NO5S
Molecular Weight583.92 g/mol
Exact Mass583.43
IUPAC NameN-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
SMILESCCCCCCCCCCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1ccsc1
InChIInChI=1S/C33H61NO5S/c1-2-3-4-5-6-12-15-18-22-36-24-26-38-28-29-39-27-25-37-23-19-16-13-10-8-7-9-11-14-17-21-34-33(35)32-20-30-40-31-32/h20,30-31H,2-19,21-29H2,1H3,(H,34,35)
InChIKeyAOJUOVVZDCHTGT-UHFFFAOYSA-N
XLogP8.59
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.92
LogP ≤ 58.59
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 N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The IUPAC name of N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide (CID 171471379) is N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The canonical SMILES for N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide is CCCCCCCCCCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1ccsc1.
What is the InChIKey of N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The InChIKey is AOJUOVVZDCHTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61NO5S/c1-2-3-4-5-6-12-15-18-22-36-24-26-38-28-29-39-27-25-37-23-19-16-13-10-8-7-9-11-14-17-21-34-33(35)32-20-30-40-31-32/h20,30-31H,2-19,21-29H2,1H3,(H,34,35).
What are the key properties of N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide has a molecular weight of 583.92 g/mol, XLogP of 8.59, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide is sourced from PubChem (CID 171471379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).