ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C19H25I2N3O2 — CID 158954132

IUPACethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC.CC1C(=O)N2C(Cc3c([nH]c4ccccc34)C2C)C(=O)N1C.II
InChIInChI=1S/C17H19N3O2.C2H6.I2/c1-9-15-12(11-6-4-5-7-13(11)18-15)8-14-17(22)19(3)10(2)16(21)20(9)14;2*1-2/h4-7,9-10,14,18H,8H2,1-3H3;1-2H3;
InChIKeyJLUKEFOPDKXPCA-UHFFFAOYSA-N
MW581.24 g/mol
LogP4.64
Rot. Bonds

About ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 158954132) has the molecular formula C19H25I2N3O2 and a molecular weight of 581.24 g/mol. Its IUPAC name is ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Nameethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID158954132
Molecular FormulaC19H25I2N3O2
Molecular Weight581.24 g/mol
Exact Mass581.00
IUPAC Nameethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC.CC1C(=O)N2C(Cc3c([nH]c4ccccc34)C2C)C(=O)N1C.II
InChIInChI=1S/C17H19N3O2.C2H6.I2/c1-9-15-12(11-6-4-5-7-13(11)18-15)8-14-17(22)19(3)10(2)16(21)20(9)14;2*1-2/h4-7,9-10,14,18H,8H2,1-3H3;1-2H3;
InChIKeyJLUKEFOPDKXPCA-UHFFFAOYSA-N
XLogP4.64
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.24
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R,8R)-2-(1,3-benzodioxol-5-yl)-5,6-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941401
(10S,15R)-10-methyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 905080
(2R,8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 908428
10-methyl-13-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 25062602
2-methyl-6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3636044
(10S,15R)-13-(4-chlorophenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 51391755
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
(2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 175739846
(10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10390113
2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde
CID 162651023
6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one
CID 78098210
(10R,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962276

Frequently Asked Questions

What is the IUPAC name of ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 158954132) is ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CC.CC1C(=O)N2C(Cc3c([nH]c4ccccc34)C2C)C(=O)N1C.II.
What is the InChIKey of ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is JLUKEFOPDKXPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2.C2H6.I2/c1-9-15-12(11-6-4-5-7-13(11)18-15)8-14-17(22)19(3)10(2)16(21)20(9)14;2*1-2/h4-7,9-10,14,18H,8H2,1-3H3;1-2H3;.
What are the key properties of ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 581.24 g/mol, XLogP of 4.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 158954132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).