16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride

C22H24ClNO4 — CID 46927984

IUPAC16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride
SMILESCOc1ccc2c(c1OC)C(C)(C)[N+]1=C(C2)c2cc3c(cc2CC1)OCO3.[Cl-]
InChIInChI=1S/C22H24NO4.ClH/c1-22(2)20-14(5-6-17(24-3)21(20)25-4)9-16-15-11-19-18(26-12-27-19)10-13(15)7-8-23(16)22;/h5-6,10-11H,7-9,12H2,1-4H3;1H/q+1;/p-1
InChIKeyMDVUKRMJFRYYIF-UHFFFAOYSA-M
MW401.89 g/mol
LogP0.29
Rot. Bonds2

About 16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride

16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride (PubChem CID 46927984) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride.

Molecular Properties

Compound Name16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride
PubChem CID46927984
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride
SMILESCOc1ccc2c(c1OC)C(C)(C)[N+]1=C(C2)c2cc3c(cc2CC1)OCO3.[Cl-]
InChIInChI=1S/C22H24NO4.ClH/c1-22(2)20-14(5-6-17(24-3)21(20)25-4)9-16-15-11-19-18(26-12-27-19)10-13(15)7-8-23(16)22;/h5-6,10-11H,7-9,12H2,1-4H3;1H/q+1;/p-1
InChIKeyMDVUKRMJFRYYIF-UHFFFAOYSA-M
XLogP0.29
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride?
The IUPAC name of 16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride (CID 46927984) is 16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride.
What is the SMILES notation for 16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride?
The canonical SMILES for 16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride is COc1ccc2c(c1OC)C(C)(C)[N+]1=C(C2)c2cc3c(cc2CC1)OCO3.[Cl-].
What is the InChIKey of 16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride?
The InChIKey is MDVUKRMJFRYYIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24NO4.ClH/c1-22(2)20-14(5-6-17(24-3)21(20)25-4)9-16-15-11-19-18(26-12-27-19)10-13(15)7-8-23(16)22;/h5-6,10-11H,7-9,12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride?
16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride has a molecular weight of 401.89 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene chloride is sourced from PubChem (CID 46927984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).