(Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one

C25H50N2O — CID 175285694

IUPAC(Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)N(CC)CCCN
InChIInChI=1S/C25H50N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(28)24(3)27(5-2)23-20-22-26/h12-13,24H,4-11,14-23,26H2,1-3H3/b13-12-
InChIKeyHLEMKSIWEJRQGG-SEYXRHQNSA-N
MW394.69 g/mol
LogP6.65
Rot. Bonds21

About (Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one

(Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one (PubChem CID 175285694) has the molecular formula C25H50N2O and a molecular weight of 394.69 g/mol. Its IUPAC name is (Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one.

Molecular Properties

Compound Name(Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one
PubChem CID175285694
Molecular FormulaC25H50N2O
Molecular Weight394.69 g/mol
Exact Mass394.39
IUPAC Name(Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)N(CC)CCCN
InChIInChI=1S/C25H50N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(28)24(3)27(5-2)23-20-22-26/h12-13,24H,4-11,14-23,26H2,1-3H3/b13-12-
InChIKeyHLEMKSIWEJRQGG-SEYXRHQNSA-N
XLogP6.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(propyl)amino]octadecan-3-one
CID 175572404
(Z)-1-[3-aminopropyl(methyl)amino]nonadec-10-en-2-one
CID 174367740
bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6455812
(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione
CID 141268780
[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate
CID 155383377
2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 88518138
N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
CID 76557641
ethanamine;(Z)-octadec-9-enamide
CID 174881781

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one?
The IUPAC name of (Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one (CID 175285694) is (Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one.
What is the SMILES notation for (Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one?
The canonical SMILES for (Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one is CCCCCCCC/C=C\CCCCCCCC(=O)C(C)N(CC)CCCN.
What is the InChIKey of (Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one?
The InChIKey is HLEMKSIWEJRQGG-SEYXRHQNSA-N. The full InChI is InChI=1S/C25H50N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(28)24(3)27(5-2)23-20-22-26/h12-13,24H,4-11,14-23,26H2,1-3H3/b13-12-.
What are the key properties of (Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one?
(Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one has a molecular weight of 394.69 g/mol, XLogP of 6.65, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-aminopropyl(ethyl)amino]icos-11-en-3-one is sourced from PubChem (CID 175285694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).