14,22-dimethyl-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

C21H15N2O+ — CID 134959959

IUPAC14,22-dimethyl-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
SMILESCn1c2cccc3oc4cccc5c4c(c4c1cccc4[n+]5C)-c32
InChIInChI=1S/C21H15N2O/c1-22-12-6-3-7-13-18(12)21-19-14(22)8-4-10-16(19)24-17-11-5-9-15(20(17)21)23(13)2/h3-11H,1-2H3/q+1
InChIKeyZVRQKBDJVCJKNR-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.60
Rot. Bonds

About 14,22-dimethyl-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-dimethyl-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 134959959) has the molecular formula C21H15N2O+ and a molecular weight of 311.36 g/mol. Its IUPAC name is 14,22-dimethyl-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-dimethyl-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 CID134959959
Molecular FormulaC21H15N2O+
Molecular Weight311.36 g/mol
Exact Mass311.12
IUPAC Name14,22-dimethyl-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
SMILESCn1c2cccc3oc4cccc5c4c(c4c1cccc4[n+]5C)-c32
InChIInChI=1S/C21H15N2O/c1-22-12-6-3-7-13-18(12)21-19-14(22)8-4-10-16(19)24-17-11-5-9-15(20(17)21)23(13)2/h3-11H,1-2H3/q+1
InChIKeyZVRQKBDJVCJKNR-UHFFFAOYSA-N
XLogP4.60
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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-dimethyl-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-dimethyl-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-dimethyl-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 134959959) is 14,22-dimethyl-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-dimethyl-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-dimethyl-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 Cn1c2cccc3oc4cccc5c4c(c4c1cccc4[n+]5C)-c32.
What is the InChIKey of 14,22-dimethyl-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 ZVRQKBDJVCJKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2O/c1-22-12-6-3-7-13-18(12)21-19-14(22)8-4-10-16(19)24-17-11-5-9-15(20(17)21)23(13)2/h3-11H,1-2H3/q+1.
What are the key properties of 14,22-dimethyl-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-dimethyl-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 311.36 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,22-dimethyl-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 134959959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).