3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene

C18H19N2+ — CID 3063310

IUPAC3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene
SMILESC1=CC2NC3C(C=[N+]4C=CC=C5CC=CC3C54)C2C=C1
InChIInChI=1S/C18H19N2/c1-2-9-16-13(7-1)15-11-20-10-4-6-12-5-3-8-14(18(12)20)17(15)19-16/h1-4,6-11,13-19H,5H2/q+1
InChIKeyZVUCFUCDQBZDOS-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.18
Rot. Bonds

About 3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene

3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene (PubChem CID 3063310) has the molecular formula C18H19N2+ and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene.

Molecular Properties

Compound Name3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene
PubChem CID3063310
Molecular FormulaC18H19N2+
Molecular Weight263.36 g/mol
Exact Mass263.15
IUPAC Name3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene
SMILESC1=CC2NC3C(C=[N+]4C=CC=C5CC=CC3C54)C2C=C1
InChIInChI=1S/C18H19N2/c1-2-9-16-13(7-1)15-11-20-10-4-6-12-5-3-8-14(18(12)20)17(15)19-16/h1-4,6-11,13-19H,5H2/q+1
InChIKeyZVUCFUCDQBZDOS-UHFFFAOYSA-N
XLogP2.18
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
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(7S,8R)-11-ethyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene
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CID 68126728
(7S,8R)-11-(2-methylpropyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene
CID 68126990

Frequently Asked Questions

What is the IUPAC name of 3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene?
The IUPAC name of 3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene (CID 3063310) is 3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene.
What is the SMILES notation for 3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene?
The canonical SMILES for 3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene is C1=CC2NC3C(C=[N+]4C=CC=C5CC=CC3C54)C2C=C1.
What is the InChIKey of 3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene?
The InChIKey is ZVUCFUCDQBZDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2/c1-2-9-16-13(7-1)15-11-20-10-4-6-12-5-3-8-14(18(12)20)17(15)19-16/h1-4,6-11,13-19H,5H2/q+1.
What are the key properties of 3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene?
3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene has a molecular weight of 263.36 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene is sourced from PubChem (CID 3063310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).