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

C25H49ClNO3+ — CID 98117360

IUPAC[(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)[C@@H](C[C@H](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/t22-,24-/m1/s1
InChIKeyHVBHGSAKJPNTEH-ISKFKSNPSA-O
MW447.12 g/mol
LogP7.18
Rot. Bonds21

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

[(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium (PubChem CID 98117360) has the molecular formula C25H49ClNO3+ and a molecular weight of 447.12 g/mol. Its IUPAC name is [(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium.

Molecular Properties

Compound Name[(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium
PubChem CID98117360
Molecular FormulaC25H49ClNO3+
Molecular Weight447.12 g/mol
Exact Mass446.34
IUPAC Name[(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)[C@@H](C[C@H](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/t22-,24-/m1/s1
InChIKeyHVBHGSAKJPNTEH-ISKFKSNPSA-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'}

Analyze [(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,3R)-3-carboxy-1-chloro-4-oxopentadecyl]-trimethylazanium
CID 98117350
(3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium
CID 22457209
[(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 [(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium?
The IUPAC name of [(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium (CID 98117360) is [(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium.
What is the SMILES notation for [(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium?
The canonical SMILES for [(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)[C@@H](C[C@H](Cl)[N+](C)(C)C)C(=O)O.
What is the InChIKey of [(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium?
The InChIKey is HVBHGSAKJPNTEH-ISKFKSNPSA-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/t22-,24-/m1/s1.
What are the key properties of [(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium?
[(1S,3R)-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 [(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium is sourced from PubChem (CID 98117360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).