[(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium

C25H46Cl2NO4+ — CID 98117370

About [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium

[(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium (PubChem CID 98117370) has the molecular formula C25H46Cl2NO4+ and a molecular weight of 495.55 g/mol. Its IUPAC name is [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium
• PubChem CID: 98117370
• Molecular Formula: C25H46Cl2NO4+
• Molecular Weight: 495.55 g/mol
• Exact Mass: 494.28
• IUPAC Name: [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium
• SMILES: CCCCC/C=C\C[C@H](Cl)[C@@H](Cl)CCCCCCCC(=O)[C@H](C(=O)O)[C@H](O)C[N+](C)(C)C
• InChI: InChI=1S/C25H45Cl2NO4/c1-5-6-7-8-10-13-16-20(26)21(27)17-14-11-9-12-15-18-22(29)24(25(31)32)23(30)19-28(2,3)4/h10,13,20-21,23-24,30H,5-9,11-12,14-19H2,1-4H3/p+1/b13-10-/t20-,21-,23+,24-/m0/s1
• InChIKey: WZOYZEOQYHNNJM-LAKJLWEBSA-O
• XLogP: 5.80
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium?

The IUPAC name of [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium (CID 98117370) is [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium.

What is the SMILES notation for [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium?

The canonical SMILES for [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium is CCCCC/C=C\C[C@H](Cl)[C@@H](Cl)CCCCCCCC(=O)[C@H](C(=O)O)[C@H](O)C[N+](C)(C)C.

What is the InChIKey of [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium?

The InChIKey is WZOYZEOQYHNNJM-LAKJLWEBSA-O. The full InChI is InChI=1S/C25H45Cl2NO4/c1-5-6-7-8-10-13-16-20(26)21(27)17-14-11-9-12-15-18-22(29)24(25(31)32)23(30)19-28(2,3)4/h10,13,20-21,23-24,30H,5-9,11-12,14-19H2,1-4H3/p+1/b13-10-/t20-,21-,23+,24-/m0/s1.

What are the key properties of [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium?

[(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium has a molecular weight of 495.55 g/mol, XLogP of 5.80, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium is sourced from PubChem (CID 98117370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).