N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide

C61H123NO3 — CID 123573176

IUPACN-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C61H123NO3/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-56(50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)62(11)57(63)59(5,6)55-58(3,4)51-52-61(9,10)65-54-53-60(7,8)64-12/h56H,13-55H2,1-12H3
InChIKeyXQVAGZCFXVITQQ-UHFFFAOYSA-N
MW918.66 g/mol
LogP20.51
Rot. Bonds50

About N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide

N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide (PubChem CID 123573176) has the molecular formula C61H123NO3 and a molecular weight of 918.66 g/mol. Its IUPAC name is N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide.

Molecular Properties

Compound NameN-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide
PubChem CID123573176
Molecular FormulaC61H123NO3
Molecular Weight918.66 g/mol
Exact Mass917.95
IUPAC NameN-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C61H123NO3/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-56(50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)62(11)57(63)59(5,6)55-58(3,4)51-52-61(9,10)65-54-53-60(7,8)64-12/h56H,13-55H2,1-12H3
InChIKeyXQVAGZCFXVITQQ-UHFFFAOYSA-N
XLogP20.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.66
LogP ≤ 520.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide?
The IUPAC name of N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide (CID 123573176) is N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide.
What is the SMILES notation for N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide?
The canonical SMILES for N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide?
The InChIKey is XQVAGZCFXVITQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H123NO3/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-56(50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)62(11)57(63)59(5,6)55-58(3,4)51-52-61(9,10)65-54-53-60(7,8)64-12/h56H,13-55H2,1-12H3.
What are the key properties of N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide?
N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide has a molecular weight of 918.66 g/mol, XLogP of 20.51, 50 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide is sourced from PubChem (CID 123573176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).