N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine

C33H69NO3 — CID 121263972

IUPACN-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine
SMILESCCC(C)(C)OCCN(CCCCC(C)(C)CCOC(C)(C)C)CCCCC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C33H69NO3/c1-14-33(12,13)37-28-25-34(23-17-15-19-31(8,9)21-26-35-29(2,3)4)24-18-16-20-32(10,11)22-27-36-30(5,6)7/h14-28H2,1-13H3
InChIKeyJMJBQBZXGAGIOV-UHFFFAOYSA-N
MW527.92 g/mol
LogP9.30
Rot. Bonds21

About N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine

N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine (PubChem CID 121263972) has the molecular formula C33H69NO3 and a molecular weight of 527.92 g/mol. Its IUPAC name is N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine.

Molecular Properties

Compound NameN-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine
PubChem CID121263972
Molecular FormulaC33H69NO3
Molecular Weight527.92 g/mol
Exact Mass527.53
IUPAC NameN-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine
SMILESCCC(C)(C)OCCN(CCCCC(C)(C)CCOC(C)(C)C)CCCCC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C33H69NO3/c1-14-33(12,13)37-28-25-34(23-17-15-19-31(8,9)21-26-35-29(2,3)4)24-18-16-20-32(10,11)22-27-36-30(5,6)7/h14-28H2,1-13H3
InChIKeyJMJBQBZXGAGIOV-UHFFFAOYSA-N
XLogP9.30
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.92
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine?
The IUPAC name of N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine (CID 121263972) is N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine.
What is the SMILES notation for N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine?
The canonical SMILES for N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine is CCC(C)(C)OCCN(CCCCC(C)(C)CCOC(C)(C)C)CCCCC(C)(C)CCOC(C)(C)C.
What is the InChIKey of N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine?
The InChIKey is JMJBQBZXGAGIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69NO3/c1-14-33(12,13)37-28-25-34(23-17-15-19-31(8,9)21-26-35-29(2,3)4)24-18-16-20-32(10,11)22-27-36-30(5,6)7/h14-28H2,1-13H3.
What are the key properties of N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine?
N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine has a molecular weight of 527.92 g/mol, XLogP of 9.30, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptyl]-5,5-dimethyl-N-[2-(2-methylbutan-2-yloxy)ethyl]-7-[(2-methylpropan-2-yl)oxy]heptan-1-amine is sourced from PubChem (CID 121263972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).