(5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine

C14H18N3+ — CID 6934280

IUPAC(5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine
SMILESNc1ccc2c(c1)c1c3n2CC[NH2+][C@@H]3CCC1
InChIInChI=1S/C14H17N3/c15-9-4-5-13-11(8-9)10-2-1-3-12-14(10)17(13)7-6-16-12/h4-5,8,12,16H,1-3,6-7,15H2/p+1/t12-/m1/s1
InChIKeyXOXPHQFWWTZFNT-GFCCVEGCSA-O
MW228.32 g/mol
LogP1.18
Rot. Bonds

About (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine

(5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine (PubChem CID 6934280) has the molecular formula C14H18N3+ and a molecular weight of 228.32 g/mol. Its IUPAC name is (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine.

Molecular Properties

Compound Name(5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine
PubChem CID6934280
Molecular FormulaC14H18N3+
Molecular Weight228.32 g/mol
Exact Mass228.15
IUPAC Name(5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine
SMILESNc1ccc2c(c1)c1c3n2CC[NH2+][C@@H]3CCC1
InChIInChI=1S/C14H17N3/c15-9-4-5-13-11(8-9)10-2-1-3-12-14(10)17(13)7-6-16-12/h4-5,8,12,16H,1-3,6-7,15H2/p+1/t12-/m1/s1
InChIKeyXOXPHQFWWTZFNT-GFCCVEGCSA-O
XLogP1.18
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine?
The IUPAC name of (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine (CID 6934280) is (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine.
What is the SMILES notation for (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine?
The canonical SMILES for (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine is Nc1ccc2c(c1)c1c3n2CC[NH2+][C@@H]3CCC1.
What is the InChIKey of (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine?
The InChIKey is XOXPHQFWWTZFNT-GFCCVEGCSA-O. The full InChI is InChI=1S/C14H17N3/c15-9-4-5-13-11(8-9)10-2-1-3-12-14(10)17(13)7-6-16-12/h4-5,8,12,16H,1-3,6-7,15H2/p+1/t12-/m1/s1.
What are the key properties of (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine?
(5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine has a molecular weight of 228.32 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine is sourced from PubChem (CID 6934280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).