(15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione

C17H17N4O5+ — CID 143599707

IUPAC(15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione
SMILESC/C1=C/C=C(/[N+](=O)[O-])[N+](C)(O)Nc2c3c(c4c(c21)C(=O)NC4=O)CCC3
InChIInChI=1S/C17H16N4O5/c1-8-6-7-11(20(24)25)21(2,26)19-15-10-5-3-4-9(10)13-14(12(8)15)17(23)18-16(13)22/h6-7,26H,3-5H2,1-2H3,(H-,18,19,22,23)/p+1/b8-6-,11-7-
InChIKeyFDFCEDIVSUOLMK-NFNKYSHCSA-O
MW357.35 g/mol
LogP1.76
Rot. Bonds1

About (15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione

(15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione (PubChem CID 143599707) has the molecular formula C17H17N4O5+ and a molecular weight of 357.35 g/mol. Its IUPAC name is (15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione.

Molecular Properties

Compound Name(15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione
PubChem CID143599707
Molecular FormulaC17H17N4O5+
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name(15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione
SMILESC/C1=C/C=C(/[N+](=O)[O-])[N+](C)(O)Nc2c3c(c4c(c21)C(=O)NC4=O)CCC3
InChIInChI=1S/C17H16N4O5/c1-8-6-7-11(20(24)25)21(2,26)19-15-10-5-3-4-9(10)13-14(12(8)15)17(23)18-16(13)22/h6-7,26H,3-5H2,1-2H3,(H-,18,19,22,23)/p+1/b8-6-,11-7-
InChIKeyFDFCEDIVSUOLMK-NFNKYSHCSA-O
XLogP1.76
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione?
The IUPAC name of (15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione (CID 143599707) is (15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione.
What is the SMILES notation for (15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione?
The canonical SMILES for (15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione is C/C1=C/C=C(/[N+](=O)[O-])[N+](C)(O)Nc2c3c(c4c(c21)C(=O)NC4=O)CCC3.
What is the InChIKey of (15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione?
The InChIKey is FDFCEDIVSUOLMK-NFNKYSHCSA-O. The full InChI is InChI=1S/C17H16N4O5/c1-8-6-7-11(20(24)25)21(2,26)19-15-10-5-3-4-9(10)13-14(12(8)15)17(23)18-16(13)22/h6-7,26H,3-5H2,1-2H3,(H-,18,19,22,23)/p+1/b8-6-,11-7-.
What are the key properties of (15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione?
(15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione has a molecular weight of 357.35 g/mol, XLogP of 1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15E,17E)-14-hydroxy-14,18-dimethyl-15-nitro-4,13-diaza-14-azoniatetracyclo[10.6.0.02,6.07,11]octadeca-1(12),2(6),7(11),15,17-pentaene-3,5-dione is sourced from PubChem (CID 143599707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).