14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene

C25H23N2O+ — CID 101144160

IUPAC14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESCCCn1c2cccc3oc4cccc5c4c(c4c1cccc4[n+]5CCC)-c32
InChIInChI=1S/C25H23N2O/c1-3-14-26-16-8-5-9-17-22(16)25-23-18(26)10-6-12-20(23)28-21-13-7-11-19(24(21)25)27(17)15-4-2/h5-13H,3-4,14-15H2,1-2H3/q+1
InChIKeyDENZCYZAOYAODH-UHFFFAOYSA-N
MW367.47 g/mol
LogP6.34
Rot. Bonds4

About 14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene

14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene (PubChem CID 101144160) has the molecular formula C25H23N2O+ and a molecular weight of 367.47 g/mol. Its IUPAC name is 14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene
PubChem CID101144160
Molecular FormulaC25H23N2O+
Molecular Weight367.47 g/mol
Exact Mass367.18
IUPAC Name14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESCCCn1c2cccc3oc4cccc5c4c(c4c1cccc4[n+]5CCC)-c32
InChIInChI=1S/C25H23N2O/c1-3-14-26-16-8-5-9-17-22(16)25-23-18(26)10-6-12-20(23)28-21-13-7-11-19(24(21)25)27(17)15-4-2/h5-13H,3-4,14-15H2,1-2H3/q+1
InChIKeyDENZCYZAOYAODH-UHFFFAOYSA-N
XLogP6.34
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The IUPAC name of 14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene (CID 101144160) is 14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene.
What is the SMILES notation for 14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The canonical SMILES for 14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene is CCCn1c2cccc3oc4cccc5c4c(c4c1cccc4[n+]5CCC)-c32.
What is the InChIKey of 14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The InChIKey is DENZCYZAOYAODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2O/c1-3-14-26-16-8-5-9-17-22(16)25-23-18(26)10-6-12-20(23)28-21-13-7-11-19(24(21)25)27(17)15-4-2/h5-13H,3-4,14-15H2,1-2H3/q+1.
What are the key properties of 14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene has a molecular weight of 367.47 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,22-dipropyl-8-oxa-22-aza-14-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene is sourced from PubChem (CID 101144160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).