14,14-diethyl-16,17-dimethoxy-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

C24H28ClNO4 — CID 56662025

IUPAC14,14-diethyl-16,17-dimethoxy-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
SMILESCCC1(CC)c2c(ccc(OC)c2OC)CC2=[N+]1CCc1cc3c(cc12)OCO3.[Cl-]
InChIInChI=1S/C24H28NO4.ClH/c1-5-24(6-2)22-16(7-8-19(26-3)23(22)27-4)11-18-17-13-21-20(28-14-29-21)12-15(17)9-10-25(18)24;/h7-8,12-13H,5-6,9-11,14H2,1-4H3;1H/q+1;/p-1
InChIKeyASADIQKWQVMKOT-UHFFFAOYSA-M
MW429.94 g/mol
LogP1.07
Rot. Bonds4

About 14,14-diethyl-16,17-dimethoxy-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

14,14-diethyl-16,17-dimethoxy-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 56662025) has the molecular formula C24H28ClNO4 and a molecular weight of 429.94 g/mol. Its IUPAC name is 14,14-diethyl-16,17-dimethoxy-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 Name14,14-diethyl-16,17-dimethoxy-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 CID56662025
Molecular FormulaC24H28ClNO4
Molecular Weight429.94 g/mol
Exact Mass429.17
IUPAC Name14,14-diethyl-16,17-dimethoxy-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
SMILESCCC1(CC)c2c(ccc(OC)c2OC)CC2=[N+]1CCc1cc3c(cc12)OCO3.[Cl-]
InChIInChI=1S/C24H28NO4.ClH/c1-5-24(6-2)22-16(7-8-19(26-3)23(22)27-4)11-18-17-13-21-20(28-14-29-21)12-15(17)9-10-25(18)24;/h7-8,12-13H,5-6,9-11,14H2,1-4H3;1H/q+1;/p-1
InChIKeyASADIQKWQVMKOT-UHFFFAOYSA-M
XLogP1.07
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.94
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14,14-diethyl-16,17-dimethoxy-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 14,14-diethyl-16,17-dimethoxy-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 14,14-diethyl-16,17-dimethoxy-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 56662025) is 14,14-diethyl-16,17-dimethoxy-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 14,14-diethyl-16,17-dimethoxy-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 14,14-diethyl-16,17-dimethoxy-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 CCC1(CC)c2c(ccc(OC)c2OC)CC2=[N+]1CCc1cc3c(cc12)OCO3.[Cl-].
What is the InChIKey of 14,14-diethyl-16,17-dimethoxy-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 ASADIQKWQVMKOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28NO4.ClH/c1-5-24(6-2)22-16(7-8-19(26-3)23(22)27-4)11-18-17-13-21-20(28-14-29-21)12-15(17)9-10-25(18)24;/h7-8,12-13H,5-6,9-11,14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 14,14-diethyl-16,17-dimethoxy-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?
14,14-diethyl-16,17-dimethoxy-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 429.94 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-diethyl-16,17-dimethoxy-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 56662025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).