1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene

C17H32N5+ — CID 20700177

IUPAC1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene
SMILESC1=CC2=[N+](CC1)C1CNCCCNCCNCCCN(C2)C1
InChIInChI=1S/C17H32N5/c1-2-12-22-16(5-1)14-21-11-4-8-19-10-9-18-6-3-7-20-13-17(22)15-21/h1,5,17-20H,2-4,6-15H2/q+1
InChIKeyNUNGCBKNEBBXGP-UHFFFAOYSA-N
MW306.48 g/mol
LogP-0.35
Rot. Bonds

About 1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene

1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene (PubChem CID 20700177) has the molecular formula C17H32N5+ and a molecular weight of 306.48 g/mol. Its IUPAC name is 1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene.

Molecular Properties

Compound Name1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene
PubChem CID20700177
Molecular FormulaC17H32N5+
Molecular Weight306.48 g/mol
Exact Mass306.27
IUPAC Name1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene
SMILESC1=CC2=[N+](CC1)C1CNCCCNCCNCCCN(C2)C1
InChIInChI=1S/C17H32N5/c1-2-12-22-16(5-1)14-21-11-4-8-19-10-9-18-6-3-7-20-13-17(22)15-21/h1,5,17-20H,2-4,6-15H2/q+1
InChIKeyNUNGCBKNEBBXGP-UHFFFAOYSA-N
XLogP-0.35
TPSA42.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene?
The IUPAC name of 1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene (CID 20700177) is 1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene.
What is the SMILES notation for 1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene?
The canonical SMILES for 1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene is C1=CC2=[N+](CC1)C1CNCCCNCCNCCCN(C2)C1.
What is the InChIKey of 1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene?
The InChIKey is NUNGCBKNEBBXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N5/c1-2-12-22-16(5-1)14-21-11-4-8-19-10-9-18-6-3-7-20-13-17(22)15-21/h1,5,17-20H,2-4,6-15H2/q+1.
What are the key properties of 1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene?
1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene has a molecular weight of 306.48 g/mol, XLogP of -0.35, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8,12-tetraza-15-azoniatricyclo[12.7.1.015,20]docosa-15(20),18-diene is sourced from PubChem (CID 20700177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).