6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene

C19H18NO2+ — CID 168786380

IUPAC6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene
SMILESC1=[N+]2CCc3ccccc3C2Cc2c1ccc1c2COCO1
InChIInChI=1S/C19H18NO2/c1-2-4-15-13(3-1)7-8-20-10-14-5-6-19-17(11-21-12-22-19)16(14)9-18(15)20/h1-6,10,18H,7-9,11-12H2/q+1
InChIKeyHMBXBKHCANNBMD-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.84
Rot. Bonds

About 6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene

6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene (PubChem CID 168786380) has the molecular formula C19H18NO2+ and a molecular weight of 292.36 g/mol. Its IUPAC name is 6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene.

Molecular Properties

Compound Name6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene
PubChem CID168786380
Molecular FormulaC19H18NO2+
Molecular Weight292.36 g/mol
Exact Mass292.13
IUPAC Name6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene
SMILESC1=[N+]2CCc3ccccc3C2Cc2c1ccc1c2COCO1
InChIInChI=1S/C19H18NO2/c1-2-4-15-13(3-1)7-8-20-10-14-5-6-19-17(11-21-12-22-19)16(14)9-18(15)20/h1-6,10,18H,7-9,11-12H2/q+1
InChIKeyHMBXBKHCANNBMD-UHFFFAOYSA-N
XLogP2.84
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene
CID 166625493
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CID 58928373
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CID 71110083
6-(4-Methoxy-2,3-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
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Frequently Asked Questions

What is the IUPAC name of 6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene?
The IUPAC name of 6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene (CID 168786380) is 6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene.
What is the SMILES notation for 6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene?
The canonical SMILES for 6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene is C1=[N+]2CCc3ccccc3C2Cc2c1ccc1c2COCO1.
What is the InChIKey of 6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene?
The InChIKey is HMBXBKHCANNBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO2/c1-2-4-15-13(3-1)7-8-20-10-14-5-6-19-17(11-21-12-22-19)16(14)9-18(15)20/h1-6,10,18H,7-9,11-12H2/q+1.
What are the key properties of 6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene?
6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene has a molecular weight of 292.36 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene is sourced from PubChem (CID 168786380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).