15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene

C22H17N2+ — CID 159828487

IUPAC15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene
SMILESc1ccc2c(c1)Cc1ccc3c(c1C2)C[n+]1cc2ccccc2n1-3
InChIInChI=1S/C22H17N2/c1-2-6-16-12-19-17(11-15(16)5-1)9-10-22-20(19)14-23-13-18-7-3-4-8-21(18)24(22)23/h1-10,13H,11-12,14H2/q+1
InChIKeySHJJPCWLUJXPIE-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.77
Rot. Bonds

About 15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene

15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene (PubChem CID 159828487) has the molecular formula C22H17N2+ and a molecular weight of 309.39 g/mol. Its IUPAC name is 15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene.

Molecular Properties

Compound Name15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene
PubChem CID159828487
Molecular FormulaC22H17N2+
Molecular Weight309.39 g/mol
Exact Mass309.14
IUPAC Name15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene
SMILESc1ccc2c(c1)Cc1ccc3c(c1C2)C[n+]1cc2ccccc2n1-3
InChIInChI=1S/C22H17N2/c1-2-6-16-12-19-17(11-15(16)5-1)9-10-22-20(19)14-23-13-18-7-3-4-8-21(18)24(22)23/h1-10,13H,11-12,14H2/q+1
InChIKeySHJJPCWLUJXPIE-UHFFFAOYSA-N
XLogP3.77
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene with MolForge

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Related Compounds

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CID 159925465
bicyclo[4.1.0]hepta-1,3,5-triene;methane
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bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
3-pyridin-3-yl-1,2,6,11-tetrahydronaphtho[2,3-e]indole
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5,7,14,16-tetrahydrohexacene
CID 139940246
5-methyl-8,13-dihydroindeno[1,2-a]acridine
CID 158084314
2-methyl-7,12-dihydrobenzo[a]anthracene
CID 23624934
2-phenyl-2-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 122432558
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9,10-dihydroanthracene;methanamine
CID 123513741
bicyclo[4.1.0]hepta-1,3,5-triene;furan
CID 174888832

Frequently Asked Questions

What is the IUPAC name of 15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene?
The IUPAC name of 15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene (CID 159828487) is 15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene.
What is the SMILES notation for 15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene?
The canonical SMILES for 15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene is c1ccc2c(c1)Cc1ccc3c(c1C2)C[n+]1cc2ccccc2n1-3.
What is the InChIKey of 15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene?
The InChIKey is SHJJPCWLUJXPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N2/c1-2-6-16-12-19-17(11-15(16)5-1)9-10-22-20(19)14-23-13-18-7-3-4-8-21(18)24(22)23/h1-10,13H,11-12,14H2/q+1.
What are the key properties of 15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene?
15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene has a molecular weight of 309.39 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene is sourced from PubChem (CID 159828487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).