(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate

C29H20NO7+ — CID 72708512

IUPAC(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H20NO7/c1-32-22-7-5-17-18-3-4-19-25-15(10-24-27(19)36-14-35-24)8-9-30(26(18)25)12-20(17)28(22)37-29(31)16-2-6-21-23(11-16)34-13-33-21/h2-7,10-12H,8-9,13-14H2,1H3/q+1
InChIKeyMWIQDCCIZWURDJ-UHFFFAOYSA-N
MW494.48 g/mol
LogP4.68
Rot. Bonds3

About (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate

(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate (PubChem CID 72708512) has the molecular formula C29H20NO7+ and a molecular weight of 494.48 g/mol. Its IUPAC name is (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate
PubChem CID72708512
Molecular FormulaC29H20NO7+
Molecular Weight494.48 g/mol
Exact Mass494.12
IUPAC Name(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H20NO7/c1-32-22-7-5-17-18-3-4-19-25-15(10-24-27(19)36-14-35-24)8-9-30(26(18)25)12-20(17)28(22)37-29(31)16-2-6-21-23(11-16)34-13-33-21/h2-7,10-12H,8-9,13-14H2,1H3/q+1
InChIKeyMWIQDCCIZWURDJ-UHFFFAOYSA-N
XLogP4.68
TPSA76.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate (CID 72708512) is (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate is COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate?
The InChIKey is MWIQDCCIZWURDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20NO7/c1-32-22-7-5-17-18-3-4-19-25-15(10-24-27(19)36-14-35-24)8-9-30(26(18)25)12-20(17)28(22)37-29(31)16-2-6-21-23(11-16)34-13-33-21/h2-7,10-12H,8-9,13-14H2,1H3/q+1.
What are the key properties of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate?
(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate has a molecular weight of 494.48 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 72708512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).