(14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid

C18H22N2O6S — CID 155523376

IUPAC(14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid
SMILESC/C=C1/CN2CCC1C(=O)c1[nH]c3cccc(OC)c3c1C2.O=S(=O)(O)O
InChIInChI=1S/C18H20N2O2.H2O4S/c1-3-11-9-20-8-7-12(11)18(21)17-13(10-20)16-14(19-17)5-4-6-15(16)22-2;1-5(2,3)4/h3-6,12,19H,7-10H2,1-2H3;(H2,1,2,3,4)/b11-3-;
InChIKeyFFCCFCFUBGKLTA-PHXMKGPASA-N
MW394.45 g/mol
LogP2.49
Rot. Bonds1

About (14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid

(14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid (PubChem CID 155523376) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is (14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid.

Molecular Properties

Compound Name(14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid
PubChem CID155523376
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name(14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid
SMILESC/C=C1/CN2CCC1C(=O)c1[nH]c3cccc(OC)c3c1C2.O=S(=O)(O)O
InChIInChI=1S/C18H20N2O2.H2O4S/c1-3-11-9-20-8-7-12(11)18(21)17-13(10-20)16-14(19-17)5-4-6-15(16)22-2;1-5(2,3)4/h3-6,12,19H,7-10H2,1-2H3;(H2,1,2,3,4)/b11-3-;
InChIKeyFFCCFCFUBGKLTA-PHXMKGPASA-N
XLogP2.49
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid?
The IUPAC name of (14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid (CID 155523376) is (14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid.
What is the SMILES notation for (14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid?
The canonical SMILES for (14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid is C/C=C1/CN2CCC1C(=O)c1[nH]c3cccc(OC)c3c1C2.O=S(=O)(O)O.
What is the InChIKey of (14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid?
The InChIKey is FFCCFCFUBGKLTA-PHXMKGPASA-N. The full InChI is InChI=1S/C18H20N2O2.H2O4S/c1-3-11-9-20-8-7-12(11)18(21)17-13(10-20)16-14(19-17)5-4-6-15(16)22-2;1-5(2,3)4/h3-6,12,19H,7-10H2,1-2H3;(H2,1,2,3,4)/b11-3-;.
What are the key properties of (14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid?
(14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid has a molecular weight of 394.45 g/mol, XLogP of 2.49, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-14-ethylidene-5-methoxy-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-12-one;sulfuric acid is sourced from PubChem (CID 155523376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).