sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine

C24H30N3NaO3S — CID 156857510

IUPACsodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
SMILESCNc1c2c(cc3c1CCC3)CCC2.O=C[N-]S(=O)c1cc2c(o1)C1CCN(CC1)C2.[Na+]
InChIInChI=1S/C13H17N.C11H14N2O3S.Na/c1-14-13-11-6-2-4-9(11)8-10-5-3-7-12(10)13;14-7-12-17(15)10-5-9-6-13-3-1-8(2-4-13)11(9)16-10;/h8,14H,2-7H2,1H3;5,7-8H,1-4,6H2,(H,12,14);/q;;+1/p-1
InChIKeyJSCCMHCEXINIEA-UHFFFAOYSA-M
MW463.58 g/mol
LogP1.24
Rot. Bonds4

About sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine

sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine (PubChem CID 156857510) has the molecular formula C24H30N3NaO3S and a molecular weight of 463.58 g/mol. Its IUPAC name is sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine.

Molecular Properties

Compound Namesodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
PubChem CID156857510
Molecular FormulaC24H30N3NaO3S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Namesodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
SMILESCNc1c2c(cc3c1CCC3)CCC2.O=C[N-]S(=O)c1cc2c(o1)C1CCN(CC1)C2.[Na+]
InChIInChI=1S/C13H17N.C11H14N2O3S.Na/c1-14-13-11-6-2-4-9(11)8-10-5-3-7-12(10)13;14-7-12-17(15)10-5-9-6-13-3-1-8(2-4-13)11(9)16-10;/h8,14H,2-7H2,1H3;5,7-8H,1-4,6H2,(H,12,14);/q;;+1/p-1
InChIKeyJSCCMHCEXINIEA-UHFFFAOYSA-M
XLogP1.24
TPSA76.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The IUPAC name of sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine (CID 156857510) is sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine.
What is the SMILES notation for sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The canonical SMILES for sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine is CNc1c2c(cc3c1CCC3)CCC2.O=C[N-]S(=O)c1cc2c(o1)C1CCN(CC1)C2.[Na+].
What is the InChIKey of sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The InChIKey is JSCCMHCEXINIEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N.C11H14N2O3S.Na/c1-14-13-11-6-2-4-9(11)8-10-5-3-7-12(10)13;14-7-12-17(15)10-5-9-6-13-3-1-8(2-4-13)11(9)16-10;/h8,14H,2-7H2,1H3;5,7-8H,1-4,6H2,(H,12,14);/q;;+1/p-1.
What are the key properties of sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine has a molecular weight of 463.58 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;formyl(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfinyl)azanide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine is sourced from PubChem (CID 156857510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).