(6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate

C22H22ClNO8 — CID 6453629

IUPAC(6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate
SMILESCOc1cc2c(c3c1c(OC(C)=O)c1ccccc1[n+]3C)C=CC(C)(C)O2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H22NO4.ClHO4/c1-13(24)26-21-14-8-6-7-9-16(14)23(4)20-15-10-11-22(2,3)27-17(15)12-18(25-5)19(20)21;2-1(3,4)5/h6-12H,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHPVKFLSDXNORHH-UHFFFAOYSA-M
MW463.87 g/mol
LogP-0.82
Rot. Bonds2

About (6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate

(6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate (PubChem CID 6453629) has the molecular formula C22H22ClNO8 and a molecular weight of 463.87 g/mol. Its IUPAC name is (6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate.

Molecular Properties

Compound Name(6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate
PubChem CID6453629
Molecular FormulaC22H22ClNO8
Molecular Weight463.87 g/mol
Exact Mass463.10
IUPAC Name(6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate
SMILESCOc1cc2c(c3c1c(OC(C)=O)c1ccccc1[n+]3C)C=CC(C)(C)O2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H22NO4.ClHO4/c1-13(24)26-21-14-8-6-7-9-16(14)23(4)20-15-10-11-22(2,3)27-17(15)12-18(25-5)19(20)21;2-1(3,4)5/h6-12H,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHPVKFLSDXNORHH-UHFFFAOYSA-M
XLogP-0.82
TPSA140.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate?
The IUPAC name of (6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate (CID 6453629) is (6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate.
What is the SMILES notation for (6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate?
The canonical SMILES for (6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate is COc1cc2c(c3c1c(OC(C)=O)c1ccccc1[n+]3C)C=CC(C)(C)O2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate?
The InChIKey is HPVKFLSDXNORHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22NO4.ClHO4/c1-13(24)26-21-14-8-6-7-9-16(14)23(4)20-15-10-11-22(2,3)27-17(15)12-18(25-5)19(20)21;2-1(3,4)5/h6-12H,1-5H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate?
(6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate has a molecular weight of 463.87 g/mol, XLogP of -0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate is sourced from PubChem (CID 6453629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).