16,17-dimethoxy-14,14-dipropyl-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

C26H32ClNO4 — CID 56672427

IUPAC16,17-dimethoxy-14,14-dipropyl-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
SMILESCCCC1(CCC)c2c(ccc(OC)c2OC)CC2=[N+]1CCc1cc3c(cc12)OCO3.[Cl-]
InChIInChI=1S/C26H32NO4.ClH/c1-5-10-26(11-6-2)24-18(7-8-21(28-3)25(24)29-4)13-20-19-15-23-22(30-16-31-23)14-17(19)9-12-27(20)26;/h7-8,14-15H,5-6,9-13,16H2,1-4H3;1H/q+1;/p-1
InChIKeyUBUMTCLCQKUCFQ-UHFFFAOYSA-M
MW458.00 g/mol
LogP1.85
Rot. Bonds6

About 16,17-dimethoxy-14,14-dipropyl-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-dipropyl-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 56672427) has the molecular formula C26H32ClNO4 and a molecular weight of 458.00 g/mol. Its IUPAC name is 16,17-dimethoxy-14,14-dipropyl-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-dipropyl-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 CID56672427
Molecular FormulaC26H32ClNO4
Molecular Weight458.00 g/mol
Exact Mass457.20
IUPAC Name16,17-dimethoxy-14,14-dipropyl-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
SMILESCCCC1(CCC)c2c(ccc(OC)c2OC)CC2=[N+]1CCc1cc3c(cc12)OCO3.[Cl-]
InChIInChI=1S/C26H32NO4.ClH/c1-5-10-26(11-6-2)24-18(7-8-21(28-3)25(24)29-4)13-20-19-15-23-22(30-16-31-23)14-17(19)9-12-27(20)26;/h7-8,14-15H,5-6,9-13,16H2,1-4H3;1H/q+1;/p-1
InChIKeyUBUMTCLCQKUCFQ-UHFFFAOYSA-M
XLogP1.85
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 51.85
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-dipropyl-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-dipropyl-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-dipropyl-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 56672427) is 16,17-dimethoxy-14,14-dipropyl-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-dipropyl-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-dipropyl-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 CCCC1(CCC)c2c(ccc(OC)c2OC)CC2=[N+]1CCc1cc3c(cc12)OCO3.[Cl-].
What is the InChIKey of 16,17-dimethoxy-14,14-dipropyl-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 UBUMTCLCQKUCFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32NO4.ClH/c1-5-10-26(11-6-2)24-18(7-8-21(28-3)25(24)29-4)13-20-19-15-23-22(30-16-31-23)14-17(19)9-12-27(20)26;/h7-8,14-15H,5-6,9-13,16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 16,17-dimethoxy-14,14-dipropyl-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-dipropyl-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 458.00 g/mol, XLogP of 1.85, 6 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-dipropyl-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 56672427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).