1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide

C20H24NO3P — CID 87792609

IUPAC1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide
SMILESCC(C[N+](C)(C)C)[P-]OC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H24NO3P/c1-14(13-21(2,3)4)25-24-20(22)19-15-9-5-7-11-17(15)23-18-12-8-6-10-16(18)19/h5-12,14,19H,13H2,1-4H3
InChIKeyJHGUUZKIAONJFS-UHFFFAOYSA-N
MW357.39 g/mol
LogP4.42
Rot. Bonds5

About 1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide

1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide (PubChem CID 87792609) has the molecular formula C20H24NO3P and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide.

Molecular Properties

Compound Name1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide
PubChem CID87792609
Molecular FormulaC20H24NO3P
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide
SMILESCC(C[N+](C)(C)C)[P-]OC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H24NO3P/c1-14(13-21(2,3)4)25-24-20(22)19-15-9-5-7-11-17(15)23-18-12-8-6-10-16(18)19/h5-12,14,19H,13H2,1-4H3
InChIKeyJHGUUZKIAONJFS-UHFFFAOYSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide?
The IUPAC name of 1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide (CID 87792609) is 1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide.
What is the SMILES notation for 1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide?
The canonical SMILES for 1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide is CC(C[N+](C)(C)C)[P-]OC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide?
The InChIKey is JHGUUZKIAONJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO3P/c1-14(13-21(2,3)4)25-24-20(22)19-15-9-5-7-11-17(15)23-18-12-8-6-10-16(18)19/h5-12,14,19H,13H2,1-4H3.
What are the key properties of 1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide?
1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide has a molecular weight of 357.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide is sourced from PubChem (CID 87792609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).