bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate

C29H62N2O3 — CID 87524334

IUPACbis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate
SMILESCCCCCCC(=O)OC(=O)CCCCC.CCN(C(C)C)C(C)C.CCN(C(C)C)C(C)C
InChIInChI=1S/C13H24O3.2C8H19N/c1-3-5-7-9-11-13(15)16-12(14)10-8-6-4-2;2*1-6-9(7(2)3)8(4)5/h3-11H2,1-2H3;2*7-8H,6H2,1-5H3
InChIKeySXURSADVXBQSSV-UHFFFAOYSA-N
MW486.83 g/mol
LogP7.86
Rot. Bonds15

About bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate

bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate (PubChem CID 87524334) has the molecular formula C29H62N2O3 and a molecular weight of 486.83 g/mol. Its IUPAC name is bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate.

Molecular Properties

Compound Namebis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate
PubChem CID87524334
Molecular FormulaC29H62N2O3
Molecular Weight486.83 g/mol
Exact Mass486.48
IUPAC Namebis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate
SMILESCCCCCCC(=O)OC(=O)CCCCC.CCN(C(C)C)C(C)C.CCN(C(C)C)C(C)C
InChIInChI=1S/C13H24O3.2C8H19N/c1-3-5-7-9-11-13(15)16-12(14)10-8-6-4-2;2*1-6-9(7(2)3)8(4)5/h3-11H2,1-2H3;2*7-8H,6H2,1-5H3
InChIKeySXURSADVXBQSSV-UHFFFAOYSA-N
XLogP7.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;octadecanoyl octadecanoate
CID 173213572
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
dodecanoyl dodecanoate;ethanol
CID 157135932
sodium;hydride;octanoyl octadecanoate
CID 173299765

Frequently Asked Questions

What is the IUPAC name of bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate?
The IUPAC name of bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate (CID 87524334) is bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate.
What is the SMILES notation for bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate?
The canonical SMILES for bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate is CCCCCCC(=O)OC(=O)CCCCC.CCN(C(C)C)C(C)C.CCN(C(C)C)C(C)C.
What is the InChIKey of bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate?
The InChIKey is SXURSADVXBQSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3.2C8H19N/c1-3-5-7-9-11-13(15)16-12(14)10-8-6-4-2;2*1-6-9(7(2)3)8(4)5/h3-11H2,1-2H3;2*7-8H,6H2,1-5H3.
What are the key properties of bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate?
bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate has a molecular weight of 486.83 g/mol, XLogP of 7.86, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate is sourced from PubChem (CID 87524334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).