N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine

C60H123NO2 — CID 123690616

IUPACN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)NCC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C60H123NO2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-56(49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)61-55-58(5,6)54-57(3,4)50-51-60(9,10)63-53-52-59(7,8)62-11/h56,61H,12-55H2,1-11H3
InChIKeyTVYPSEDKQQBDGN-UHFFFAOYSA-N
MW890.65 g/mol
LogP20.64
Rot. Bonds51

About N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine

N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine (PubChem CID 123690616) has the molecular formula C60H123NO2 and a molecular weight of 890.65 g/mol. Its IUPAC name is N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine.

Molecular Properties

Compound NameN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine
PubChem CID123690616
Molecular FormulaC60H123NO2
Molecular Weight890.65 g/mol
Exact Mass889.96
IUPAC NameN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)NCC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C60H123NO2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-56(49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)61-55-58(5,6)54-57(3,4)50-51-60(9,10)63-53-52-59(7,8)62-11/h56,61H,12-55H2,1-11H3
InChIKeyTVYPSEDKQQBDGN-UHFFFAOYSA-N
XLogP20.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.65
LogP ≤ 520.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine with MolForge

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Related Compounds

N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine
CID 89001621
N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine
CID 91543836
4-[3-Methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]butyl]piperidine
CID 117784859
N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine
CID 123198623
N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine
CID 123272803
2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine
CID 123403048
2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine
CID 123508900
N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine
CID 123528447
N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine
CID 123531951
N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine
CID 123548624
N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine
CID 123617895
N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine
CID 123651640

Frequently Asked Questions

What is the IUPAC name of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine?
The IUPAC name of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine (CID 123690616) is N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine.
What is the SMILES notation for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine?
The canonical SMILES for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)NCC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine?
The InChIKey is TVYPSEDKQQBDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H123NO2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-56(49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)61-55-58(5,6)54-57(3,4)50-51-60(9,10)63-53-52-59(7,8)62-11/h56,61H,12-55H2,1-11H3.
What are the key properties of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine?
N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine has a molecular weight of 890.65 g/mol, XLogP of 20.64, 51 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine is sourced from PubChem (CID 123690616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).