trisodium;1,2-diaminooctadecan-3-one;triacetate

C24H47N2Na3O7 — CID 173291245

IUPACtrisodium;1,2-diaminooctadecan-3-one;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCCCCCC(=O)C(N)CN.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H38N2O.3C2H4O2.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(20)16-19;3*1-2(3)4;;;/h17H,2-16,19-20H2,1H3;3*1H3,(H,3,4);;;/q;;;;3*+1/p-3
InChIKeyQHCAURAWCMXTKW-UHFFFAOYSA-K
MW544.62 g/mol
LogP-8.40
Rot. Bonds16

About trisodium;1,2-diaminooctadecan-3-one;triacetate

trisodium;1,2-diaminooctadecan-3-one;triacetate (PubChem CID 173291245) has the molecular formula C24H47N2Na3O7 and a molecular weight of 544.62 g/mol. Its IUPAC name is trisodium;1,2-diaminooctadecan-3-one;triacetate.

Molecular Properties

Compound Nametrisodium;1,2-diaminooctadecan-3-one;triacetate
PubChem CID173291245
Molecular FormulaC24H47N2Na3O7
Molecular Weight544.62 g/mol
Exact Mass544.31
IUPAC Nametrisodium;1,2-diaminooctadecan-3-one;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCCCCCC(=O)C(N)CN.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H38N2O.3C2H4O2.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(20)16-19;3*1-2(3)4;;;/h17H,2-16,19-20H2,1H3;3*1H3,(H,3,4);;;/q;;;;3*+1/p-3
InChIKeyQHCAURAWCMXTKW-UHFFFAOYSA-K
XLogP-8.40
TPSA189.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 5-8.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1,2-diaminotetradecan-3-one
CID 94859791
(2S)-1,2-diaminoheptan-3-one
CID 157131527
2-amino-1-hydroxyoctadecan-3-one
CID 631
4-aminotetradec-1-en-5-one
CID 116606806
(2R)-2-amino-1-hydroxyoctadecan-3-one;hydrochloride
CID 56846070
1,2-diamino-8-hydroxyoctan-3-one
CID 139476042
19-aminooctatriacontane-18,21-dione
CID 163964320
4-amino-2-methyltetradecan-5-one
CID 116553430
sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
sodium hentriacontanoate
CID 139987799
sodium 2-[(2-amino-3-oxotetradecyl)-(2-hydroxyethyl)amino]acetate
CID 46935744

Frequently Asked Questions

What is the IUPAC name of trisodium;1,2-diaminooctadecan-3-one;triacetate?
The IUPAC name of trisodium;1,2-diaminooctadecan-3-one;triacetate (CID 173291245) is trisodium;1,2-diaminooctadecan-3-one;triacetate.
What is the SMILES notation for trisodium;1,2-diaminooctadecan-3-one;triacetate?
The canonical SMILES for trisodium;1,2-diaminooctadecan-3-one;triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCCCCCC(=O)C(N)CN.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;1,2-diaminooctadecan-3-one;triacetate?
The InChIKey is QHCAURAWCMXTKW-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H38N2O.3C2H4O2.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(20)16-19;3*1-2(3)4;;;/h17H,2-16,19-20H2,1H3;3*1H3,(H,3,4);;;/q;;;;3*+1/p-3.
What are the key properties of trisodium;1,2-diaminooctadecan-3-one;triacetate?
trisodium;1,2-diaminooctadecan-3-one;triacetate has a molecular weight of 544.62 g/mol, XLogP of -8.40, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;1,2-diaminooctadecan-3-one;triacetate is sourced from PubChem (CID 173291245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).