azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate

C35H66FN7O9 — CID 158581658

IUPACazane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate
SMILESCC1CCC(C)O1.O.O=C(O)C1CCC[15NH]1.O=C(O)c1ccc[15nH]1.O=Cc1ccc[15nH]1.OCC1CCC[15NH]1.[15NH3].[15NH3].[2H]CF.[H][H].[H][H].c1cc[15nH]c1.c1ccoc1
InChIInChI=1S/C6H12O.C5H9NO2.C5H5NO2.C5H11NO.C5H5NO.C4H5N.C4H4O.CH3F.2H3N.H2O.2H2/c1-5-3-4-6(2)7-5;2*7-5(8)4-2-1-3-6-4;2*7-4-5-2-1-3-6-5;2*1-2-4-5-3-1;1-2;;;;;/h5-6H,3-4H2,1-2H3;4,6H,1-3H2,(H,7,8);1-3,6H,(H,7,8);5-7H,1-4H2;1-4,6H;1-5H;1-4H;1H3;2*1H3;1H2;2*1H/i;4*6+1;5+1;;1D;2*1+1;;;
InChIKeyIPXGPIQWVAXNEP-IBWBYYAPSA-N
MW755.91 g/mol
LogP5.54
Rot. Bonds4

About azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate

azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate (PubChem CID 158581658) has the molecular formula C35H66FN7O9 and a molecular weight of 755.91 g/mol. Its IUPAC name is azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate.

Molecular Properties

Compound Nameazane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate
PubChem CID158581658
Molecular FormulaC35H66FN7O9
Molecular Weight755.91 g/mol
Exact Mass755.48
IUPAC Nameazane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate
SMILESCC1CCC(C)O1.O.O=C(O)C1CCC[15NH]1.O=C(O)c1ccc[15nH]1.O=Cc1ccc[15nH]1.OCC1CCC[15NH]1.[15NH3].[15NH3].[2H]CF.[H][H].[H][H].c1cc[15nH]c1.c1ccoc1
InChIInChI=1S/C6H12O.C5H9NO2.C5H5NO2.C5H11NO.C5H5NO.C4H5N.C4H4O.CH3F.2H3N.H2O.2H2/c1-5-3-4-6(2)7-5;2*7-5(8)4-2-1-3-6-4;2*7-4-5-2-1-3-6-5;2*1-2-4-5-3-1;1-2;;;;;/h5-6H,3-4H2,1-2H3;4,6H,1-3H2,(H,7,8);1-3,6H,(H,7,8);5-7H,1-4H2;1-4,6H;1-5H;1-4H;1H3;2*1H3;1H2;2*1H/i;4*6+1;5+1;;1D;2*1+1;;;
InChIKeyIPXGPIQWVAXNEP-IBWBYYAPSA-N
XLogP5.54
TPSA307.20 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.91
LogP ≤ 55.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate?
The IUPAC name of azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate (CID 158581658) is azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate.
What is the SMILES notation for azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate?
The canonical SMILES for azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate is CC1CCC(C)O1.O.O=C(O)C1CCC[15NH]1.O=C(O)c1ccc[15nH]1.O=Cc1ccc[15nH]1.OCC1CCC[15NH]1.[15NH3].[15NH3].[2H]CF.[H][H].[H][H].c1cc[15nH]c1.c1ccoc1.
What is the InChIKey of azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate?
The InChIKey is IPXGPIQWVAXNEP-IBWBYYAPSA-N. The full InChI is InChI=1S/C6H12O.C5H9NO2.C5H5NO2.C5H11NO.C5H5NO.C4H5N.C4H4O.CH3F.2H3N.H2O.2H2/c1-5-3-4-6(2)7-5;2*7-5(8)4-2-1-3-6-4;2*7-4-5-2-1-3-6-5;2*1-2-4-5-3-1;1-2;;;;;/h5-6H,3-4H2,1-2H3;4,6H,1-3H2,(H,7,8);1-3,6H,(H,7,8);5-7H,1-4H2;1-4,6H;1-5H;1-4H;1H3;2*1H3;1H2;2*1H/i;4*6+1;5+1;;1D;2*1+1;;;.
What are the key properties of azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate?
azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate has a molecular weight of 755.91 g/mol, XLogP of 5.54, 4 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(115N)azolidine-2-carboxylic acid;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;hydrate is sourced from PubChem (CID 158581658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).