7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate

C15H20N2O4S — CID 11566033

IUPAC7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc2c3c1C1CCCC1CN3CCNC2
InChIInChI=1S/C15H20N2O4S/c18-22(19,20)21-13-5-4-10-8-16-6-7-17-9-11-2-1-3-12(11)14(13)15(10)17/h4-5,11-12,16H,1-3,6-9H2,(H,18,19,20)
InChIKeyLVVGSNCUAHHRHJ-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.68
Rot. Bonds2

About 7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate

7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate (PubChem CID 11566033) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate.

Molecular Properties

Compound Name7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate
PubChem CID11566033
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc2c3c1C1CCCC1CN3CCNC2
InChIInChI=1S/C15H20N2O4S/c18-22(19,20)21-13-5-4-10-8-16-6-7-17-9-11-2-1-3-12(11)14(13)15(10)17/h4-5,11-12,16H,1-3,6-9H2,(H,18,19,20)
InChIKeyLVVGSNCUAHHRHJ-UHFFFAOYSA-N
XLogP1.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(12S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene
CID 132502238
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane
CID 90724531
(8R)-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(18),15(19),16-triene
CID 10149473
(2S,8R)-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(18),15(19),16-triene
CID 16736934
3-bromo-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene
CID 10286373
3-phenyl-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;hydrochloride
CID 10308809
2-methoxy-7,10-diazatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-triene
CID 137440989
[(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate
CID 58645367
6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11640363
4-cyclobutyl-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 118364424
N-methyl-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-5-carboxamide
CID 118055252
(3R)-3,4,4-trimethyl-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 124647429

Frequently Asked Questions

What is the IUPAC name of 7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate?
The IUPAC name of 7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate (CID 11566033) is 7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate.
What is the SMILES notation for 7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate?
The canonical SMILES for 7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate is O=S(=O)(O)Oc1ccc2c3c1C1CCCC1CN3CCNC2.
What is the InChIKey of 7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate?
The InChIKey is LVVGSNCUAHHRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c18-22(19,20)21-13-5-4-10-8-16-6-7-17-9-11-2-1-3-12(11)14(13)15(10)17/h4-5,11-12,16H,1-3,6-9H2,(H,18,19,20).
What are the key properties of 7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate?
7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate has a molecular weight of 324.40 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate is sourced from PubChem (CID 11566033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).