N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine

C44H91NO2 — CID 123889275

IUPACN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)NCC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C44H91NO2/c1-12-14-16-18-20-22-24-26-28-30-32-40(33-31-29-27-25-23-21-19-17-15-13-2)45-39-42(5,6)38-41(3,4)34-35-44(9,10)47-37-36-43(7,8)46-11/h40,45H,12-39H2,1-11H3
InChIKeyYEADFGDLXONVHW-UHFFFAOYSA-N
MW666.22 g/mol
LogP14.40
Rot. Bonds35

About N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine

N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine (PubChem CID 123889275) has the molecular formula C44H91NO2 and a molecular weight of 666.22 g/mol. Its IUPAC name is N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine.

Molecular Properties

Compound NameN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine
PubChem CID123889275
Molecular FormulaC44H91NO2
Molecular Weight666.22 g/mol
Exact Mass665.70
IUPAC NameN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)NCC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C44H91NO2/c1-12-14-16-18-20-22-24-26-28-30-32-40(33-31-29-27-25-23-21-19-17-15-13-2)45-39-42(5,6)38-41(3,4)34-35-44(9,10)47-37-36-43(7,8)46-11/h40,45H,12-39H2,1-11H3
InChIKeyYEADFGDLXONVHW-UHFFFAOYSA-N
XLogP14.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.22
LogP ≤ 514.40
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]pentacosan-13-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]pentacosan-13-amine?
The IUPAC name of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine (CID 123889275) is N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine.
What is the SMILES notation for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine?
The canonical SMILES for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine is CCCCCCCCCCCCC(CCCCCCCCCCCC)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]pentacosan-13-amine?
The InChIKey is YEADFGDLXONVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91NO2/c1-12-14-16-18-20-22-24-26-28-30-32-40(33-31-29-27-25-23-21-19-17-15-13-2)45-39-42(5,6)38-41(3,4)34-35-44(9,10)47-37-36-43(7,8)46-11/h40,45H,12-39H2,1-11H3.
What are the key properties of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine?
N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]pentacosan-13-amine has a molecular weight of 666.22 g/mol, XLogP of 14.40, 35 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]pentacosan-13-amine is sourced from PubChem (CID 123889275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).