11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene

C18H14N3+ — CID 157349293

IUPAC11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene
SMILESCc1c2[n+]3c4c(ccnc4c4cccc5c4c3n1C5)CC2
InChIInChI=1S/C18H14N3/c1-10-14-6-5-11-7-8-19-16-13-4-2-3-12-9-20(10)18(15(12)13)21(14)17(11)16/h2-4,7-8H,5-6,9H2,1H3/q+1
InChIKeyKZAPLHMKIBFMCB-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.70
Rot. Bonds

About 11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene

11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene (PubChem CID 157349293) has the molecular formula C18H14N3+ and a molecular weight of 272.33 g/mol. Its IUPAC name is 11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene.

Molecular Properties

Compound Name11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene
PubChem CID157349293
Molecular FormulaC18H14N3+
Molecular Weight272.33 g/mol
Exact Mass272.12
IUPAC Name11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene
SMILESCc1c2[n+]3c4c(ccnc4c4cccc5c4c3n1C5)CC2
InChIInChI=1S/C18H14N3/c1-10-14-6-5-11-7-8-19-16-13-4-2-3-12-9-20(10)18(15(12)13)21(14)17(11)16/h2-4,7-8H,5-6,9H2,1H3/q+1
InChIKeyKZAPLHMKIBFMCB-UHFFFAOYSA-N
XLogP2.70
TPSA21.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene?
The IUPAC name of 11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene (CID 157349293) is 11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene.
What is the SMILES notation for 11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene?
The canonical SMILES for 11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene is Cc1c2[n+]3c4c(ccnc4c4cccc5c4c3n1C5)CC2.
What is the InChIKey of 11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene?
The InChIKey is KZAPLHMKIBFMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N3/c1-10-14-6-5-11-7-8-19-16-13-4-2-3-12-9-20(10)18(15(12)13)21(14)17(11)16/h2-4,7-8H,5-6,9H2,1H3/q+1.
What are the key properties of 11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene?
11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene has a molecular weight of 272.33 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene is sourced from PubChem (CID 157349293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).