3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene

C27H29N2O2+ — CID 53242855

IUPAC3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene
SMILESCCCN1c2cccc(OC)c2-c2c3c(OC)cccc3[n+](CCC)c3cccc1c23
InChIInChI=1S/C27H29N2O2/c1-5-16-28-18-10-7-11-19-24(18)27(25-20(28)12-8-14-22(25)30-3)26-21(29(19)17-6-2)13-9-15-23(26)31-4/h7-15H,5-6,16-17H2,1-4H3/q+1
InChIKeyFQYBGKVDYNPDFL-UHFFFAOYSA-N
MW413.54 g/mol
LogP6.24
Rot. Bonds6

About 3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene

3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene (PubChem CID 53242855) has the molecular formula C27H29N2O2+ and a molecular weight of 413.54 g/mol. Its IUPAC name is 3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene
PubChem CID53242855
Molecular FormulaC27H29N2O2+
Molecular Weight413.54 g/mol
Exact Mass413.22
IUPAC Name3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene
SMILESCCCN1c2cccc(OC)c2-c2c3c(OC)cccc3[n+](CCC)c3cccc1c23
InChIInChI=1S/C27H29N2O2/c1-5-16-28-18-10-7-11-19-24(18)27(25-20(28)12-8-14-22(25)30-3)26-21(29(19)17-6-2)13-9-15-23(26)31-4/h7-15H,5-6,16-17H2,1-4H3/q+1
InChIKeyFQYBGKVDYNPDFL-UHFFFAOYSA-N
XLogP6.24
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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 3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene?
The IUPAC name of 3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene (CID 53242855) is 3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene.
What is the SMILES notation for 3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene?
The canonical SMILES for 3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene is CCCN1c2cccc(OC)c2-c2c3c(OC)cccc3[n+](CCC)c3cccc1c23.
What is the InChIKey of 3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene?
The InChIKey is FQYBGKVDYNPDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O2/c1-5-16-28-18-10-7-11-19-24(18)27(25-20(28)12-8-14-22(25)30-3)26-21(29(19)17-6-2)13-9-15-23(26)31-4/h7-15H,5-6,16-17H2,1-4H3/q+1.
What are the key properties of 3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene?
3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene has a molecular weight of 413.54 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-dimethoxy-8,14-dipropyl-14-aza-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9(21),10,12,15(20),16,18-decaene is sourced from PubChem (CID 53242855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).