N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine

C44H91N — CID 168924760

IUPACN-ethyl-N-heptadecyl-9-octylheptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(CC)CCCCCCCCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H91N/c1-5-9-12-15-18-19-20-21-22-23-24-25-27-32-37-42-45(8-4)43-38-33-28-26-31-36-41-44(39-34-29-16-13-10-6-2)40-35-30-17-14-11-7-3/h44H,5-43H2,1-4H3
InChIKeyMZQSWPYQLXLYJP-UHFFFAOYSA-N
MW634.22 g/mol
LogP16.03
Rot. Bonds40

About N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine

N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine (PubChem CID 168924760) has the molecular formula C44H91N and a molecular weight of 634.22 g/mol. Its IUPAC name is N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-heptadecyl-9-octylheptadecan-1-amine
PubChem CID168924760
Molecular FormulaC44H91N
Molecular Weight634.22 g/mol
Exact Mass633.72
IUPAC NameN-ethyl-N-heptadecyl-9-octylheptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(CC)CCCCCCCCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H91N/c1-5-9-12-15-18-19-20-21-22-23-24-25-27-32-37-42-45(8-4)43-38-33-28-26-31-36-41-44(39-34-29-16-13-10-6-2)40-35-30-17-14-11-7-3/h44H,5-43H2,1-4H3
InChIKeyMZQSWPYQLXLYJP-UHFFFAOYSA-N
XLogP16.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.22
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N,2-dihexyldecan-1-amine
CID 139891233
3-[3-(diethylamino)propyl]pentadecan-1-ol
CID 118181955
N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine
CID 170756701
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
N-ethyl-N-propyldecan-1-amine
CID 56933807
N,N,N'-triethyl-N'-tetradecylpropane-1,3-diamine
CID 19837420
N-butyl-N-ethylbutan-1-amine;N-ethyl-N-pentylpentan-1-amine
CID 160957267
20,26-di(heptadecyl)pentatetracontane
CID 102213068
7-pentylpentacosane
CID 91214353
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine?
The IUPAC name of N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine (CID 168924760) is N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine.
What is the SMILES notation for N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine?
The canonical SMILES for N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine is CCCCCCCCCCCCCCCCCN(CC)CCCCCCCCC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine?
The InChIKey is MZQSWPYQLXLYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91N/c1-5-9-12-15-18-19-20-21-22-23-24-25-27-32-37-42-45(8-4)43-38-33-28-26-31-36-41-44(39-34-29-16-13-10-6-2)40-35-30-17-14-11-7-3/h44H,5-43H2,1-4H3.
What are the key properties of N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine?
N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine has a molecular weight of 634.22 g/mol, XLogP of 16.03, 40 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine is sourced from PubChem (CID 168924760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).