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

C22H22NO4+ — CID 73292183

IUPAC13-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
SMILESC=CC[N+]12CCc3cc4c(cc3C1Cc1ccc3c(c1C2)OCO3)OCO4
InChIInChI=1S/C22H22NO4/c1-2-6-23-7-5-15-9-20-21(26-12-25-20)10-16(15)18(23)8-14-3-4-19-22(17(14)11-23)27-13-24-19/h2-4,9-10,18H,1,5-8,11-13H2/q+1
InChIKeyHKJWURGSGSBFOU-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.50
Rot. Bonds2

About 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

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 (PubChem CID 73292183) has the molecular formula C22H22NO4+ and a molecular weight of 364.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID73292183
Molecular FormulaC22H22NO4+
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Name13-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
SMILESC=CC[N+]12CCc3cc4c(cc3C1Cc1ccc3c(c1C2)OCO3)OCO4
InChIInChI=1S/C22H22NO4/c1-2-6-23-7-5-15-9-20-21(26-12-25-20)10-16(15)18(23)8-14-3-4-19-22(17(14)11-23)27-13-24-19/h2-4,9-10,18H,1,5-8,11-13H2/q+1
InChIKeyHKJWURGSGSBFOU-UHFFFAOYSA-N
XLogP3.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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
(7S)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
CID 143917287
(1S,12S,13R)-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)-hexaen-12-ol;hydrate
CID 6420008
(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
13-methyl-6,17,19-trioxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-1-ol
CID 132556205
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
acetylene;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)-hexaen-12-ol
CID 142185431
N,N-dipropyl-7,8-dihydro-6H-cyclopenta[g][1,3]benzodioxol-7-amine
CID 139712498
6,7-dihydrocyclobuta[g][1,3]benzodioxol-7-ylmethanamine
CID 163412207

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[N+]12CCc3cc4c(cc3C1Cc1ccc3c(c1C2)OCO3)OCO4.
What is the InChIKey of 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?
The InChIKey is HKJWURGSGSBFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO4/c1-2-6-23-7-5-15-9-20-21(26-12-25-20)10-16(15)18(23)8-14-3-4-19-22(17(14)11-23)27-13-24-19/h2-4,9-10,18H,1,5-8,11-13H2/q+1.
What are the key properties of 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?
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 has a molecular weight of 364.42 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73292183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).