10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride

C11H12ClN3O — CID 135965861

IUPAC10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride
SMILESC[N+]1=c2cc(N)c(O)c3c2=C(C=N3)CC1.[Cl-]
InChIInChI=1S/C11H11N3O.ClH/c1-14-3-2-6-5-13-10-9(6)8(14)4-7(12)11(10)15;/h4-5H,2-3H2,1H3,(H2,12,13,15);1H
InChIKeyXASNEYQFDOSNIH-UHFFFAOYSA-N
MW237.69 g/mol
LogP-3.63
Rot. Bonds

About 10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride

10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride (PubChem CID 135965861) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride.

Molecular Properties

Compound Name10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride
PubChem CID135965861
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride
SMILESC[N+]1=c2cc(N)c(O)c3c2=C(C=N3)CC1.[Cl-]
InChIInChI=1S/C11H11N3O.ClH/c1-14-3-2-6-5-13-10-9(6)8(14)4-7(12)11(10)15;/h4-5H,2-3H2,1H3,(H2,12,13,15);1H
InChIKeyXASNEYQFDOSNIH-UHFFFAOYSA-N
XLogP-3.63
TPSA61.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 5-3.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride?
The IUPAC name of 10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride (CID 135965861) is 10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride.
What is the SMILES notation for 10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride?
The canonical SMILES for 10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride is C[N+]1=c2cc(N)c(O)c3c2=C(C=N3)CC1.[Cl-].
What is the InChIKey of 10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride?
The InChIKey is XASNEYQFDOSNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O.ClH/c1-14-3-2-6-5-13-10-9(6)8(14)4-7(12)11(10)15;/h4-5H,2-3H2,1H3,(H2,12,13,15);1H.
What are the key properties of 10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride?
10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride has a molecular weight of 237.69 g/mol, XLogP of -3.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol chloride is sourced from PubChem (CID 135965861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).