N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine

C50H103NO2 — CID 123528447

IUPACN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)NCC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C50H103NO2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)51-45-48(5,6)44-47(3,4)40-41-50(9,10)53-43-42-49(7,8)52-11/h46,51H,12-45H2,1-11H3
InChIKeyFXDHHYRKQSFEAG-UHFFFAOYSA-N
MW750.38 g/mol
LogP16.74
Rot. Bonds41

About N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine

N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine (PubChem CID 123528447) has the molecular formula C50H103NO2 and a molecular weight of 750.38 g/mol. Its IUPAC name is N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine.

Molecular Properties

Compound NameN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine
PubChem CID123528447
Molecular FormulaC50H103NO2
Molecular Weight750.38 g/mol
Exact Mass749.80
IUPAC NameN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)NCC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C50H103NO2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)51-45-48(5,6)44-47(3,4)40-41-50(9,10)53-43-42-49(7,8)52-11/h46,51H,12-45H2,1-11H3
InChIKeyFXDHHYRKQSFEAG-UHFFFAOYSA-N
XLogP16.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.38
LogP ≤ 516.74
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]hentriacontan-16-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-[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
N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentetracontan-21-amine
CID 123690616

Frequently Asked Questions

What is the IUPAC name of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine?
The IUPAC name of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine (CID 123528447) is N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine.
What is the SMILES notation for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine?
The canonical SMILES for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)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]hentriacontan-16-amine?
The InChIKey is FXDHHYRKQSFEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H103NO2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)51-45-48(5,6)44-47(3,4)40-41-50(9,10)53-43-42-49(7,8)52-11/h46,51H,12-45H2,1-11H3.
What are the key properties of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine?
N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]hentriacontan-16-amine has a molecular weight of 750.38 g/mol, XLogP of 16.74, 41 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]hentriacontan-16-amine is sourced from PubChem (CID 123528447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).