(2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium

C25H32NO5+ — CID 155760546

IUPAC(2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium
SMILESC=CCOCC(O)C[N+](C)(C)CCCC1C(=O)c2cccc3c(OC)ccc(c23)C1=O
InChIInChI=1S/C25H32NO5/c1-5-14-31-16-17(27)15-26(2,3)13-7-10-21-24(28)19-9-6-8-18-22(30-4)12-11-20(23(18)19)25(21)29/h5-6,8-9,11-12,17,21,27H,1,7,10,13-16H2,2-4H3/q+1
InChIKeyBRHVQDXIIKRCDI-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.26
Rot. Bonds11

About (2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium

(2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium (PubChem CID 155760546) has the molecular formula C25H32NO5+ and a molecular weight of 426.53 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium
PubChem CID155760546
Molecular FormulaC25H32NO5+
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium
SMILESC=CCOCC(O)C[N+](C)(C)CCCC1C(=O)c2cccc3c(OC)ccc(c23)C1=O
InChIInChI=1S/C25H32NO5/c1-5-14-31-16-17(27)15-26(2,3)13-7-10-21-24(28)19-9-6-8-18-22(30-4)12-11-20(23(18)19)25(21)29/h5-6,8-9,11-12,17,21,27H,1,7,10,13-16H2,2-4H3/q+1
InChIKeyBRHVQDXIIKRCDI-UHFFFAOYSA-N
XLogP3.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium?
The IUPAC name of (2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium (CID 155760546) is (2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium?
The canonical SMILES for (2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium is C=CCOCC(O)C[N+](C)(C)CCCC1C(=O)c2cccc3c(OC)ccc(c23)C1=O.
What is the InChIKey of (2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium?
The InChIKey is BRHVQDXIIKRCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NO5/c1-5-14-31-16-17(27)15-26(2,3)13-7-10-21-24(28)19-9-6-8-18-22(30-4)12-11-20(23(18)19)25(21)29/h5-6,8-9,11-12,17,21,27H,1,7,10,13-16H2,2-4H3/q+1.
What are the key properties of (2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium?
(2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium has a molecular weight of 426.53 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxophenalen-2-yl)propyl]-dimethylazanium is sourced from PubChem (CID 155760546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).