2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate

C17H19ClO7 — CID 134909653

IUPAC2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate
SMILESCOc1ccc(-c2ccc3c([o+]2)CCCC3)cc1OC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H19O3.ClHO4/c1-18-16-10-8-13(11-17(16)19-2)15-9-7-12-5-3-4-6-14(12)20-15;2-1(3,4)5/h7-11H,3-6H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKXYZKPQQSIRIRL-UHFFFAOYSA-M
MW370.79 g/mol
LogP-0.63
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate (PubChem CID 134909653) has the molecular formula C17H19ClO7 and a molecular weight of 370.79 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate
PubChem CID134909653
Molecular FormulaC17H19ClO7
Molecular Weight370.79 g/mol
Exact Mass370.08
IUPAC Name2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate
SMILESCOc1ccc(-c2ccc3c([o+]2)CCCC3)cc1OC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H19O3.ClHO4/c1-18-16-10-8-13(11-17(16)19-2)15-9-7-12-5-3-4-6-14(12)20-15;2-1(3,4)5/h7-11H,3-6H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKXYZKPQQSIRIRL-UHFFFAOYSA-M
XLogP-0.63
TPSA122.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate (CID 134909653) is 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate is COc1ccc(-c2ccc3c([o+]2)CCCC3)cc1OC.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate?
The InChIKey is KXYZKPQQSIRIRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19O3.ClHO4/c1-18-16-10-8-13(11-17(16)19-2)15-9-7-12-5-3-4-6-14(12)20-15;2-1(3,4)5/h7-11H,3-6H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate?
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate has a molecular weight of 370.79 g/mol, XLogP of -0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium perchlorate is sourced from PubChem (CID 134909653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).