butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium

C27H34NO4+ — CID 58580055

IUPACbutyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESCCCC[N+](C)(C)C1C2CCC1C(OC(=O)C1(O)c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C27H34NO4/c1-4-5-16-28(2,3)25-18-14-15-19(25)24(17-18)32-26(29)27(30)20-10-6-8-12-22(20)31-23-13-9-7-11-21(23)27/h6-13,18-19,24-25,30H,4-5,14-17H2,1-3H3/q+1
InChIKeyPSUDUHZGEPNTBN-UHFFFAOYSA-N
MW436.57 g/mol
LogP4.61
Rot. Bonds6

About butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium

butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (PubChem CID 58580055) has the molecular formula C27H34NO4+ and a molecular weight of 436.57 g/mol. Its IUPAC name is butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.

Molecular Properties

Compound Namebutyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
PubChem CID58580055
Molecular FormulaC27H34NO4+
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Namebutyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESCCCC[N+](C)(C)C1C2CCC1C(OC(=O)C1(O)c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C27H34NO4/c1-4-5-16-28(2,3)25-18-14-15-19(25)24(17-18)32-26(29)27(30)20-10-6-8-12-22(20)31-23-13-9-7-11-21(23)27/h6-13,18-19,24-25,30H,4-5,14-17H2,1-3H3/q+1
InChIKeyPSUDUHZGEPNTBN-UHFFFAOYSA-N
XLogP4.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The IUPAC name of butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (CID 58580055) is butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.
What is the SMILES notation for butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The canonical SMILES for butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is CCCC[N+](C)(C)C1C2CCC1C(OC(=O)C1(O)c3ccccc3Oc3ccccc31)C2.
What is the InChIKey of butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The InChIKey is PSUDUHZGEPNTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34NO4/c1-4-5-16-28(2,3)25-18-14-15-19(25)24(17-18)32-26(29)27(30)20-10-6-8-12-22(20)31-23-13-9-7-11-21(23)27/h6-13,18-19,24-25,30H,4-5,14-17H2,1-3H3/q+1.
What are the key properties of butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium has a molecular weight of 436.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is sourced from PubChem (CID 58580055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).