(3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium

C25H49ClNO3+ — CID 22457209

IUPAC(3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CC(Cl)[N+](C)(C)C)C(=O)O
InChIInChI=1S/C25H48ClNO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22(25(29)30)21-24(26)27(2,3)4/h22,24H,5-21H2,1-4H3/p+1
InChIKeyHVBHGSAKJPNTEH-UHFFFAOYSA-O
MW447.12 g/mol
LogP7.18
Rot. Bonds21

About (3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium

(3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium (PubChem CID 22457209) has the molecular formula C25H49ClNO3+ and a molecular weight of 447.12 g/mol. Its IUPAC name is (3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium
PubChem CID22457209
Molecular FormulaC25H49ClNO3+
Molecular Weight447.12 g/mol
Exact Mass446.34
IUPAC Name(3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CC(Cl)[N+](C)(C)C)C(=O)O
InChIInChI=1S/C25H48ClNO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22(25(29)30)21-24(26)27(2,3)4/h22,24H,5-21H2,1-4H3/p+1
InChIKeyHVBHGSAKJPNTEH-UHFFFAOYSA-O
XLogP7.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.12
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
[(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium
CID 98117360
[(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium
CID 95049001
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
2-octanoylhexadecanoic acid
CID 159011592
2-ethyl-3-oxoicosanoic acid
CID 57213641
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium
CID 174985090
trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
CID 175524922
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
17-butyltritriacontane-16,18-dione
CID 173360243

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium?
The IUPAC name of (3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium (CID 22457209) is (3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)C(CC(Cl)[N+](C)(C)C)C(=O)O.
What is the InChIKey of (3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium?
The InChIKey is HVBHGSAKJPNTEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H48ClNO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22(25(29)30)21-24(26)27(2,3)4/h22,24H,5-21H2,1-4H3/p+1.
What are the key properties of (3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium?
(3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium has a molecular weight of 447.12 g/mol, XLogP of 7.18, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium is sourced from PubChem (CID 22457209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).