15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one

C33H65N3O — CID 67804414

IUPAC15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one
SMILESCCCCCCCCCCCCCC(=O)C(CN)CC(CCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C33H65N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(37)31(29-34)28-30(33-35-26-27-36-33)24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29,34H2,1-2H3,(H,35,36)
InChIKeyVLBWJKGDLZANJT-UHFFFAOYSA-N
MW519.90 g/mol
LogP9.15
Rot. Bonds28

About 15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one

15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one (PubChem CID 67804414) has the molecular formula C33H65N3O and a molecular weight of 519.90 g/mol. Its IUPAC name is 15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one.

Molecular Properties

Compound Name15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one
PubChem CID67804414
Molecular FormulaC33H65N3O
Molecular Weight519.90 g/mol
Exact Mass519.51
IUPAC Name15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one
SMILESCCCCCCCCCCCCCC(=O)C(CN)CC(CCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C33H65N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(37)31(29-34)28-30(33-35-26-27-36-33)24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29,34H2,1-2H3,(H,35,36)
InChIKeyVLBWJKGDLZANJT-UHFFFAOYSA-N
XLogP9.15
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 59.15
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

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CID 116575209
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5-ethylpentadecan-6-one
CID 114966402
N-(4-aminobutan-2-yl)-N-methylheptanamide
CID 114751924
(2S)-1,2-diaminotetradecan-3-one
CID 94859791
4-oxo-3-undecylheptadecanoic acid
CID 54465348
13-pentadecylheptacosane-12,14-dione
CID 141100144
(6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one
CID 88890446
6-heptyltetradecane-2,5-dione
CID 129213457
23-[(dimethylamino)methyl]pentatetracontane-22,24-dione
CID 141463289
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334
15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione
CID 87572258

Frequently Asked Questions

What is the IUPAC name of 15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one?
The IUPAC name of 15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one (CID 67804414) is 15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one.
What is the SMILES notation for 15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one?
The canonical SMILES for 15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one is CCCCCCCCCCCCCC(=O)C(CN)CC(CCCCCCCCCCCC)C1=NCCN1.
What is the InChIKey of 15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one?
The InChIKey is VLBWJKGDLZANJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(37)31(29-34)28-30(33-35-26-27-36-33)24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29,34H2,1-2H3,(H,35,36).
What are the key properties of 15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one?
15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one has a molecular weight of 519.90 g/mol, XLogP of 9.15, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(aminomethyl)-17-(4,5-dihydro-1H-imidazol-2-yl)nonacosan-14-one is sourced from PubChem (CID 67804414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).