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

C21H22NO4+ — CID 132556205

IUPAC13-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
SMILESC[N+]12CCc3cc4c(cc3C1(O)Cc1ccc3c(c1C2)OCO3)COC4
InChIInChI=1S/C21H22NO4/c1-22-5-4-13-6-15-10-24-11-16(15)7-18(13)21(22,23)8-14-2-3-19-20(17(14)9-22)26-12-25-19/h2-3,6-7,23H,4-5,8-12H2,1H3/q+1
InChIKeyXKGKWPYZRZNYFO-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.35
Rot. Bonds

About 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

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 (PubChem CID 132556205) has the molecular formula C21H22NO4+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID132556205
Molecular FormulaC21H22NO4+
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name13-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
SMILESC[N+]12CCc3cc4c(cc3C1(O)Cc1ccc3c(c1C2)OCO3)COC4
InChIInChI=1S/C21H22NO4/c1-22-5-4-13-6-15-10-24-11-16(15)7-18(13)21(22,23)8-14-2-3-19-20(17(14)9-22)26-12-25-19/h2-3,6-7,23H,4-5,8-12H2,1H3/q+1
InChIKeyXKGKWPYZRZNYFO-UHFFFAOYSA-N
XLogP2.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
6,6'-dimethylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-ol
CID 14239500
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
(7S)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
CID 143917287
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
(13S)-3-methoxy-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-hexaen-24-one
CID 101036654
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
5,9-dioxatricyclo[5.3.0.04,8]deca-1(7),2,4(8)-triene
CID 54448977
5-(1-hydroxycyclopropyl)-1,3-benzodioxol-4-ol
CID 117284324
6,8-dihydrocyclopenta[g][1,3]benzodioxol-7-one
CID 23461697
4-(5-hydroxy-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-ol
CID 58219553
(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol
CID 7098684

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[N+]12CCc3cc4c(cc3C1(O)Cc1ccc3c(c1C2)OCO3)COC4.
What is the InChIKey of 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?
The InChIKey is XKGKWPYZRZNYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO4/c1-22-5-4-13-6-15-10-24-11-16(15)7-18(13)21(22,23)8-14-2-3-19-20(17(14)9-22)26-12-25-19/h2-3,6-7,23H,4-5,8-12H2,1H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 352.41 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132556205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).