16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione

C23H16NO5+ — CID 3447340

IUPAC16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc1c3c(ccc21)OC[NH+](Cc1ccco1)C3
InChIInChI=1S/C23H15NO5/c25-20-14-5-1-2-6-15(14)21(26)23-19(20)16-7-8-18-17(22(16)29-23)11-24(12-28-18)10-13-4-3-9-27-13/h1-9H,10-12H2/p+1
InChIKeyCBBBJYYGLPEDQY-UHFFFAOYSA-O
MW386.38 g/mol
LogP2.74
Rot. Bonds2

About 16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione

16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione (PubChem CID 3447340) has the molecular formula C23H16NO5+ and a molecular weight of 386.38 g/mol. Its IUPAC name is 16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione.

Molecular Properties

Compound Name16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione
PubChem CID3447340
Molecular FormulaC23H16NO5+
Molecular Weight386.38 g/mol
Exact Mass386.10
IUPAC Name16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc1c3c(ccc21)OC[NH+](Cc1ccco1)C3
InChIInChI=1S/C23H15NO5/c25-20-14-5-1-2-6-15(14)21(26)23-19(20)16-7-8-18-17(22(16)29-23)11-24(12-28-18)10-13-4-3-9-27-13/h1-9H,10-12H2/p+1
InChIKeyCBBBJYYGLPEDQY-UHFFFAOYSA-O
XLogP2.74
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione?
The IUPAC name of 16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione (CID 3447340) is 16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione.
What is the SMILES notation for 16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione?
The canonical SMILES for 16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione is O=C1c2ccccc2C(=O)c2c1oc1c3c(ccc21)OC[NH+](Cc1ccco1)C3.
What is the InChIKey of 16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione?
The InChIKey is CBBBJYYGLPEDQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H15NO5/c25-20-14-5-1-2-6-15(14)21(26)23-19(20)16-7-8-18-17(22(16)29-23)11-24(12-28-18)10-13-4-3-9-27-13/h1-9H,10-12H2/p+1.
What are the key properties of 16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione?
16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione has a molecular weight of 386.38 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione is sourced from PubChem (CID 3447340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).