7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate

C29H25ClO7 — CID 43833401

IUPAC7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate
SMILESCOc1ccc2c(c1)CCc1c-2[o+]c2c(c1-c1ccccc1)CCc1cc(OC)ccc1-2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H25O3.ClHO4/c1-30-21-10-14-23-19(16-21)8-12-25-27(18-6-4-3-5-7-18)26-13-9-20-17-22(31-2)11-15-24(20)29(26)32-28(23)25;2-1(3,4)5/h3-7,10-11,14-17H,8-9,12-13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyNMKIVRWPAWJCQH-UHFFFAOYSA-M
MW520.97 g/mol
LogP2.02
Rot. Bonds3

About 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate

7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate (PubChem CID 43833401) has the molecular formula C29H25ClO7 and a molecular weight of 520.97 g/mol. Its IUPAC name is 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate.

Molecular Properties

Compound Name7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate
PubChem CID43833401
Molecular FormulaC29H25ClO7
Molecular Weight520.97 g/mol
Exact Mass520.13
IUPAC Name7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate
SMILESCOc1ccc2c(c1)CCc1c-2[o+]c2c(c1-c1ccccc1)CCc1cc(OC)ccc1-2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H25O3.ClHO4/c1-30-21-10-14-23-19(16-21)8-12-25-27(18-6-4-3-5-7-18)26-13-9-20-17-22(31-2)11-15-24(20)29(26)32-28(23)25;2-1(3,4)5/h3-7,10-11,14-17H,8-9,12-13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyNMKIVRWPAWJCQH-UHFFFAOYSA-M
XLogP2.02
TPSA122.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate?
The IUPAC name of 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate (CID 43833401) is 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate.
What is the SMILES notation for 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate?
The canonical SMILES for 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate is COc1ccc2c(c1)CCc1c-2[o+]c2c(c1-c1ccccc1)CCc1cc(OC)ccc1-2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate?
The InChIKey is NMKIVRWPAWJCQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25O3.ClHO4/c1-30-21-10-14-23-19(16-21)8-12-25-27(18-6-4-3-5-7-18)26-13-9-20-17-22(31-2)11-15-24(20)29(26)32-28(23)25;2-1(3,4)5/h3-7,10-11,14-17H,8-9,12-13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate?
7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate has a molecular weight of 520.97 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate is sourced from PubChem (CID 43833401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).