N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine

C46H96N2O2 — CID 158320310

IUPACN'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCOCC(CCCCCCNCCCNCCC)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H96N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-31-35-43-49-45-46(38-33-29-30-34-40-48-42-37-41-47-39-6-3)50-44-36-32-28-26-24-22-20-18-16-14-12-10-8-5-2/h46-48H,4-45H2,1-3H3
InChIKeyWZEBLLPICFAHOC-UHFFFAOYSA-N
MW709.29 g/mol
LogP14.28
Rot. Bonds46

About N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine

N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine (PubChem CID 158320310) has the molecular formula C46H96N2O2 and a molecular weight of 709.29 g/mol. Its IUPAC name is N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine
PubChem CID158320310
Molecular FormulaC46H96N2O2
Molecular Weight709.29 g/mol
Exact Mass708.75
IUPAC NameN'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCOCC(CCCCCCNCCCNCCC)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H96N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-31-35-43-49-45-46(38-33-29-30-34-40-48-42-37-41-47-39-6-3)50-44-36-32-28-26-24-22-20-18-16-14-12-10-8-5-2/h46-48H,4-45H2,1-3H3
InChIKeyWZEBLLPICFAHOC-UHFFFAOYSA-N
XLogP14.28
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.29
LogP ≤ 514.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-dodecoxydecoxy)dodecane
CID 175347971
N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine
CID 122684129
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
5-pentoxy-N-propylpentan-1-amine
CID 62451179
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1,2-dibutoxyhexane
CID 19805858
3-hexoxy-N-propylpropan-1-amine
CID 62456253
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
9,10-didecoxydecyl(trimethyl)azanium chloride
CID 22463699
1,3-didecoxyundecane
CID 142711236

Frequently Asked Questions

What is the IUPAC name of N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine?
The IUPAC name of N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine (CID 158320310) is N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine.
What is the SMILES notation for N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine?
The canonical SMILES for N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine is CCCCCCCCCCCCCCCCOCC(CCCCCCNCCCNCCC)OCCCCCCCCCCCCCCCC.
What is the InChIKey of N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine?
The InChIKey is WZEBLLPICFAHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H96N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-31-35-43-49-45-46(38-33-29-30-34-40-48-42-37-41-47-39-6-3)50-44-36-32-28-26-24-22-20-18-16-14-12-10-8-5-2/h46-48H,4-45H2,1-3H3.
What are the key properties of N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine?
N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine has a molecular weight of 709.29 g/mol, XLogP of 14.28, 46 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine is sourced from PubChem (CID 158320310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).