ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine

C49H36N4O5 — CID 158831853

IUPACethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine
SMILESC.CCO.Nc1cnc2oc3cc4c5ccccc5c5ccccc5c4cc3c2c1.O=[N+]([O-])c1cnc2oc3cc4c5ccccc5c5ccccc5c4cc3c2c1
InChIInChI=1S/C23H12N2O3.C23H14N2O.C2H6O.CH4/c26-25(27)13-9-21-20-10-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19(18)11-22(20)28-23(21)24-12-13;24-13-9-21-20-10-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19(18)11-22(20)26-23(21)25-12-13;1-2-3;/h1-12H;1-12H,24H2;3H,2H2,1H3;1H4
InChIKeyIXDJAULURIGRJL-UHFFFAOYSA-N
MW760.85 g/mol
LogP13.01
Rot. Bonds1

About ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine

ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine (PubChem CID 158831853) has the molecular formula C49H36N4O5 and a molecular weight of 760.85 g/mol. Its IUPAC name is ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine.

Molecular Properties

Compound Nameethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine
PubChem CID158831853
Molecular FormulaC49H36N4O5
Molecular Weight760.85 g/mol
Exact Mass760.27
IUPAC Nameethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine
SMILESC.CCO.Nc1cnc2oc3cc4c5ccccc5c5ccccc5c4cc3c2c1.O=[N+]([O-])c1cnc2oc3cc4c5ccccc5c5ccccc5c4cc3c2c1
InChIInChI=1S/C23H12N2O3.C23H14N2O.C2H6O.CH4/c26-25(27)13-9-21-20-10-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19(18)11-22(20)28-23(21)24-12-13;24-13-9-21-20-10-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19(18)11-22(20)26-23(21)25-12-13;1-2-3;/h1-12H;1-12H,24H2;3H,2H2,1H3;1H4
InChIKeyIXDJAULURIGRJL-UHFFFAOYSA-N
XLogP13.01
TPSA141.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 513.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?
The IUPAC name of ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine (CID 158831853) is ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine.
What is the SMILES notation for ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?
The canonical SMILES for ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine is C.CCO.Nc1cnc2oc3cc4c5ccccc5c5ccccc5c4cc3c2c1.O=[N+]([O-])c1cnc2oc3cc4c5ccccc5c5ccccc5c4cc3c2c1.
What is the InChIKey of ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?
The InChIKey is IXDJAULURIGRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N2O3.C23H14N2O.C2H6O.CH4/c26-25(27)13-9-21-20-10-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19(18)11-22(20)28-23(21)24-12-13;24-13-9-21-20-10-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19(18)11-22(20)26-23(21)25-12-13;1-2-3;/h1-12H;1-12H,24H2;3H,2H2,1H3;1H4.
What are the key properties of ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?
ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine has a molecular weight of 760.85 g/mol, XLogP of 13.01, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methane;19-nitro-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine is sourced from PubChem (CID 158831853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).