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

C32H59NO6S — CID 171471387

IUPACN-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
SMILESCCCCCCCOCCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1ccsc1
InChIInChI=1S/C32H59NO6S/c1-2-3-4-12-15-19-35-21-23-37-25-27-39-28-26-38-24-22-36-20-16-13-10-8-6-5-7-9-11-14-18-33-32(34)31-17-29-40-30-31/h17,29-30H,2-16,18-28H2,1H3,(H,33,34)
InChIKeyOIOGVJJASFDEMW-UHFFFAOYSA-N
MW585.89 g/mol
LogP7.43
Rot. Bonds32

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

N-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide (PubChem CID 171471387) has the molecular formula C32H59NO6S and a molecular weight of 585.89 g/mol. Its IUPAC name is N-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
PubChem CID171471387
Molecular FormulaC32H59NO6S
Molecular Weight585.89 g/mol
Exact Mass585.41
IUPAC NameN-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
SMILESCCCCCCCOCCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1ccsc1
InChIInChI=1S/C32H59NO6S/c1-2-3-4-12-15-19-35-21-23-37-25-27-39-28-26-38-24-22-36-20-16-13-10-8-6-5-7-9-11-14-18-33-32(34)31-17-29-40-30-31/h17,29-30H,2-16,18-28H2,1H3,(H,33,34)
InChIKeyOIOGVJJASFDEMW-UHFFFAOYSA-N
XLogP7.43
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.89
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The IUPAC name of N-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide (CID 171471387) is N-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The canonical SMILES for N-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide is CCCCCCCOCCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1ccsc1.
What is the InChIKey of N-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The InChIKey is OIOGVJJASFDEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59NO6S/c1-2-3-4-12-15-19-35-21-23-37-25-27-39-28-26-38-24-22-36-20-16-13-10-8-6-5-7-9-11-14-18-33-32(34)31-17-29-40-30-31/h17,29-30H,2-16,18-28H2,1H3,(H,33,34).
What are the key properties of N-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
N-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide has a molecular weight of 585.89 g/mol, XLogP of 7.43, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide is sourced from PubChem (CID 171471387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).