N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine

C47H95N3O — CID 170754907

IUPACN-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine
SMILESCCCCCCCCC(CCCCCCCC)=NCCCCCCCCCN(CCC)CCCCCCCCO/N=C(\C)CCCCCCCC
InChIInChI=1S/C47H95N3O/c1-6-10-13-16-24-31-38-46(5)49-51-45-37-30-23-22-29-36-44-50(42-9-4)43-35-28-21-19-20-27-34-41-48-47(39-32-25-17-14-11-7-2)40-33-26-18-15-12-8-3/h6-45H2,1-5H3/b49-46+
InChIKeyINAHWJOFTROJQG-IDXZSWHRSA-N
MW718.30 g/mol
LogP15.85
Rot. Bonds43

About N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine

N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine (PubChem CID 170754907) has the molecular formula C47H95N3O and a molecular weight of 718.30 g/mol. Its IUPAC name is N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine.

Molecular Properties

Compound NameN-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine
PubChem CID170754907
Molecular FormulaC47H95N3O
Molecular Weight718.30 g/mol
Exact Mass717.75
IUPAC NameN-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine
SMILESCCCCCCCCC(CCCCCCCC)=NCCCCCCCCCN(CCC)CCCCCCCCO/N=C(\C)CCCCCCCC
InChIInChI=1S/C47H95N3O/c1-6-10-13-16-24-31-38-46(5)49-51-45-37-30-23-22-29-36-44-50(42-9-4)43-35-28-21-19-20-27-34-41-48-47(39-32-25-17-14-11-7-2)40-33-26-18-15-12-8-3/h6-45H2,1-5H3/b49-46+
InChIKeyINAHWJOFTROJQG-IDXZSWHRSA-N
XLogP15.85
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.30
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(heptan-2-ylideneamino)oxyacetic acid
CID 80558488
N-dodecyl-N-propylpentadecan-1-amine;tridecane
CID 177194050
N-(6-methylhept-6-enyl)-N-propyloctan-1-amine
CID 167036910
N-hexoxypropan-2-imine;N-pentoxypropan-2-imine
CID 91028134
(E)-N-[6-[(Z)-butan-2-ylideneamino]oxyhexoxy]butan-2-imine
CID 163402876
[(E)-nonan-2-ylideneamino] acetate
CID 87079098
N-hexyl-8-methylsilyloctan-4-imine
CID 173061281
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
8-methyl-N-(6-methylhept-6-enyl)-N-propylnon-8-en-1-amine
CID 167036786
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-docosyl-N-icosyldocosan-1-amine
CID 23464225

Frequently Asked Questions

What is the IUPAC name of N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine?
The IUPAC name of N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine (CID 170754907) is N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine.
What is the SMILES notation for N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine?
The canonical SMILES for N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine is CCCCCCCCC(CCCCCCCC)=NCCCCCCCCCN(CCC)CCCCCCCCO/N=C(\C)CCCCCCCC.
What is the InChIKey of N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine?
The InChIKey is INAHWJOFTROJQG-IDXZSWHRSA-N. The full InChI is InChI=1S/C47H95N3O/c1-6-10-13-16-24-31-38-46(5)49-51-45-37-30-23-22-29-36-44-50(42-9-4)43-35-28-21-19-20-27-34-41-48-47(39-32-25-17-14-11-7-2)40-33-26-18-15-12-8-3/h6-45H2,1-5H3/b49-46+.
What are the key properties of N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine?
N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine has a molecular weight of 718.30 g/mol, XLogP of 15.85, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(E)-decan-2-ylideneamino]oxyoctyl]-9-(heptadecan-9-ylideneamino)-N-propylnonan-1-amine is sourced from PubChem (CID 170754907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).