8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate

C17H16N5O3- — CID 163456346

IUPAC8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate
SMILESCC1=C([NH+]([O-])O)c2ccccc2[NH+]2[N-]N(c3ccc(C)nc3)C([O-])=C12
InChIInChI=1S/C17H17N5O3/c1-10-7-8-12(9-18-10)20-17(23)16-11(2)15(22(24)25)13-5-3-4-6-14(13)21(16)19-20/h3-9,21-24H,1-2H3/p-1
InChIKeyBKVCUMLYZGYQRN-UHFFFAOYSA-M
MW338.35 g/mol
LogP-0.32
Rot. Bonds2

About 8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate

8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate (PubChem CID 163456346) has the molecular formula C17H16N5O3- and a molecular weight of 338.35 g/mol. Its IUPAC name is 8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate.

Molecular Properties

Compound Name8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate
PubChem CID163456346
Molecular FormulaC17H16N5O3-
Molecular Weight338.35 g/mol
Exact Mass338.13
IUPAC Name8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate
SMILESCC1=C([NH+]([O-])O)c2ccccc2[NH+]2[N-]N(c3ccc(C)nc3)C([O-])=C12
InChIInChI=1S/C17H17N5O3/c1-10-7-8-12(9-18-10)20-17(23)16-11(2)15(22(24)25)13-5-3-4-6-14(13)21(16)19-20/h3-9,21-24H,1-2H3/p-1
InChIKeyBKVCUMLYZGYQRN-UHFFFAOYSA-M
XLogP-0.32
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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CID 70287044

Frequently Asked Questions

What is the IUPAC name of 8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate?
The IUPAC name of 8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate (CID 163456346) is 8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate.
What is the SMILES notation for 8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate?
The canonical SMILES for 8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate is CC1=C([NH+]([O-])O)c2ccccc2[NH+]2[N-]N(c3ccc(C)nc3)C([O-])=C12.
What is the InChIKey of 8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate?
The InChIKey is BKVCUMLYZGYQRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N5O3/c1-10-7-8-12(9-18-10)20-17(23)16-11(2)15(22(24)25)13-5-3-4-6-14(13)21(16)19-20/h3-9,21-24H,1-2H3/p-1.
What are the key properties of 8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate?
8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate has a molecular weight of 338.35 g/mol, XLogP of -0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate is sourced from PubChem (CID 163456346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).