[(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium

C11H21ClNO3+ — CID 95049001

IUPAC[(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium
SMILESCCCC(=O)[C@H](C[C@H](Cl)[N+](C)(C)C)C(=O)O
InChIInChI=1S/C11H20ClNO3/c1-5-6-9(14)8(11(15)16)7-10(12)13(2,3)4/h8,10H,5-7H2,1-4H3/p+1/t8-,10+/m0/s1
InChIKeyZNDDVCUMPVORDL-WCBMZHEXSA-O
MW250.75 g/mol
LogP1.72
Rot. Bonds7

About [(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium

[(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium (PubChem CID 95049001) has the molecular formula C11H21ClNO3+ and a molecular weight of 250.75 g/mol. Its IUPAC name is [(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium.

Molecular Properties

Compound Name[(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium
PubChem CID95049001
Molecular FormulaC11H21ClNO3+
Molecular Weight250.75 g/mol
Exact Mass250.12
IUPAC Name[(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium
SMILESCCCC(=O)[C@H](C[C@H](Cl)[N+](C)(C)C)C(=O)O
InChIInChI=1S/C11H20ClNO3/c1-5-6-9(14)8(11(15)16)7-10(12)13(2,3)4/h8,10H,5-7H2,1-4H3/p+1/t8-,10+/m0/s1
InChIKeyZNDDVCUMPVORDL-WCBMZHEXSA-O
XLogP1.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1S,3R)-3-carboxy-1-chloro-4-oxopentadecyl]-trimethylazanium
CID 98117350
(3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium
CID 22457209
[(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium
CID 98117360
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
chromium;2-ethyl-3-oxohexanoic acid
CID 172761906
butanoic acid;2-ethyl-3-oxohexanoic acid
CID 175007474
2-[(2S)-2-amino-3-oxohexyl]propanedioic acid
CID 175715346
(1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide
CID 145185709
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
2-octanoylhexadecanoic acid
CID 159011592
bis(2-ethyl-3-oxohexanoate);titanium(4+)
CID 175883309

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium?
The IUPAC name of [(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium (CID 95049001) is [(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium.
What is the SMILES notation for [(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium?
The canonical SMILES for [(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium is CCCC(=O)[C@H](C[C@H](Cl)[N+](C)(C)C)C(=O)O.
What is the InChIKey of [(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium?
The InChIKey is ZNDDVCUMPVORDL-WCBMZHEXSA-O. The full InChI is InChI=1S/C11H20ClNO3/c1-5-6-9(14)8(11(15)16)7-10(12)13(2,3)4/h8,10H,5-7H2,1-4H3/p+1/t8-,10+/m0/s1.
What are the key properties of [(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium?
[(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium has a molecular weight of 250.75 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium is sourced from PubChem (CID 95049001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).