1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride

C27H52ClNO3 — CID 173048844

IUPAC1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride
SMILESCCCCCCCC(=O)CN(CC(=O)CCCCCCC)CC(=O)CCCCCCC.Cl
InChIInChI=1S/C27H51NO3.ClH/c1-4-7-10-13-16-19-25(29)22-28(23-26(30)20-17-14-11-8-5-2)24-27(31)21-18-15-12-9-6-3;/h4-24H2,1-3H3;1H
InChIKeyRDQZFECGBKYDPQ-UHFFFAOYSA-N
MW474.17 g/mol
LogP7.50
Rot. Bonds24

About 1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride

1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride (PubChem CID 173048844) has the molecular formula C27H52ClNO3 and a molecular weight of 474.17 g/mol. Its IUPAC name is 1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride.

Molecular Properties

Compound Name1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride
PubChem CID173048844
Molecular FormulaC27H52ClNO3
Molecular Weight474.17 g/mol
Exact Mass473.36
IUPAC Name1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride
SMILESCCCCCCCC(=O)CN(CC(=O)CCCCCCC)CC(=O)CCCCCCC.Cl
InChIInChI=1S/C27H51NO3.ClH/c1-4-7-10-13-16-19-25(29)22-28(23-26(30)20-17-14-11-8-5-2)24-27(31)21-18-15-12-9-6-3;/h4-24H2,1-3H3;1H
InChIKeyRDQZFECGBKYDPQ-UHFFFAOYSA-N
XLogP7.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.17
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(2-oxononyl)amino]nonan-2-one
CID 87281530
octacosan-8-one
CID 86052342
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosan-7-one
CID 54551687
decan-3-one;hydrochloride
CID 22446547
dodecan-5-one
CID 29771
1-bromooctan-2-one
CID 3015323
heptacosane-10,12-dione
CID 14235516

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride?
The IUPAC name of 1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride (CID 173048844) is 1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride.
What is the SMILES notation for 1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride?
The canonical SMILES for 1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride is CCCCCCCC(=O)CN(CC(=O)CCCCCCC)CC(=O)CCCCCCC.Cl.
What is the InChIKey of 1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride?
The InChIKey is RDQZFECGBKYDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO3.ClH/c1-4-7-10-13-16-19-25(29)22-28(23-26(30)20-17-14-11-8-5-2)24-27(31)21-18-15-12-9-6-3;/h4-24H2,1-3H3;1H.
What are the key properties of 1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride?
1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride has a molecular weight of 474.17 g/mol, XLogP of 7.50, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride is sourced from PubChem (CID 173048844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).