13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene

C27H24NO6+ — CID 73292566

IUPAC13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
SMILESc1cc2c(cc1C[N+]13CCc4cc5c(cc4C1Cc1ccc4c(c1C3)OCO4)OCO5)OCO2
InChIInChI=1S/C27H24NO6/c1-3-22-24(31-13-29-22)7-16(1)11-28-6-5-18-9-25-26(33-14-32-25)10-19(18)21(28)8-17-2-4-23-27(20(17)12-28)34-15-30-23/h1-4,7,9-10,21H,5-6,8,11-15H2/q+1
InChIKeyVBBUWOJUWZYHQH-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.24
Rot. Bonds2

About 13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene

13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene (PubChem CID 73292566) has the molecular formula C27H24NO6+ and a molecular weight of 458.49 g/mol. Its IUPAC name is 13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene.

Molecular Properties

Compound Name13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
PubChem CID73292566
Molecular FormulaC27H24NO6+
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Name13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
SMILESc1cc2c(cc1C[N+]13CCc4cc5c(cc4C1Cc1ccc4c(c1C3)OCO4)OCO5)OCO2
InChIInChI=1S/C27H24NO6/c1-3-22-24(31-13-29-22)7-16(1)11-28-6-5-18-9-25-26(33-14-32-25)10-19(18)21(28)8-17-2-4-23-27(20(17)12-28)34-15-30-23/h1-4,7,9-10,21H,5-6,8,11-15H2/q+1
InChIKeyVBBUWOJUWZYHQH-UHFFFAOYSA-N
XLogP4.24
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene with MolForge

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Related Compounds

13-prop-2-enyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
CID 73292183
13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
CID 5209498
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549
(7S)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
CID 143917287
(1S,12S)-14,15-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 11653279
(1S,12S,13R)-24-methyl-24-oxido-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
CID 21153655
6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydrocyclopenta[g][1,3]benzodioxol-7-one
CID 162812198
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaene
CID 15765609
(1S,12S,13R)-12-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene
CID 10905030
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
(1R)-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 6919571
N,N-dipropyl-7,8-dihydro-6H-cyclopenta[g][1,3]benzodioxol-7-amine
CID 139712498

Frequently Asked Questions

What is the IUPAC name of 13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene?
The IUPAC name of 13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene (CID 73292566) is 13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene.
What is the SMILES notation for 13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene?
The canonical SMILES for 13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene is c1cc2c(cc1C[N+]13CCc4cc5c(cc4C1Cc1ccc4c(c1C3)OCO4)OCO5)OCO2.
What is the InChIKey of 13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene?
The InChIKey is VBBUWOJUWZYHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24NO6/c1-3-22-24(31-13-29-22)7-16(1)11-28-6-5-18-9-25-26(33-14-32-25)10-19(18)21(28)8-17-2-4-23-27(20(17)12-28)34-15-30-23/h1-4,7,9-10,21H,5-6,8,11-15H2/q+1.
What are the key properties of 13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene?
13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene has a molecular weight of 458.49 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,3-benzodioxol-5-ylmethyl)-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene is sourced from PubChem (CID 73292566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).