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

C35H62FN7O9 — CID 158530556

IUPACazane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((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.2C5H5NO2.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;2*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;;;
InChIKeyGWQLVRNDWKWYPM-IBWBYYAPSA-N
MW751.88 g/mol
LogP6.43
Rot. Bonds4

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

azane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((115N)1H-pyrrole-2-carboxylic acid);hydrate (PubChem CID 158530556) has the molecular formula C35H62FN7O9 and a molecular weight of 751.88 g/mol. Its IUPAC name is azane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((115N)1H-pyrrole-2-carboxylic acid);hydrate.

Molecular Properties

Compound Nameazane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((115N)1H-pyrrole-2-carboxylic acid);hydrate
PubChem CID158530556
Molecular FormulaC35H62FN7O9
Molecular Weight751.88 g/mol
Exact Mass751.44
IUPAC Nameazane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((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.2C5H5NO2.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;2*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;;;
InChIKeyGWQLVRNDWKWYPM-IBWBYYAPSA-N
XLogP6.43
TPSA310.96 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.88
LogP ≤ 56.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

4-dodecoxy-1H-pyrrole-2-carboxylic acid;2-hydroxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate;2,2,2-trifluoroethyl 4-dodecoxy-1H-pyrrole-2-carboxylate
CID 160385546
butyl-ethyl-[2-(furan-2-carbonyloxy)ethyl]-propylazanium;ethyl-[2-(furan-2-carbonyloxy)ethyl]-dipropylazanium;2-(furan-2-carbonyloxy)ethyl-trimethylazanium;triethyl-[2-(furan-2-carbonyloxy)ethyl]azanium;triethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;trimethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium
CID 157263650
butyl-ethyl-[2-(furan-2-carbonyloxy)ethyl]-propylazanium;butyl-ethyl-propyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;ethyl-dipropyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;ethyl-[2-(furan-2-carbonyloxy)ethyl]-dipropylazanium;2-(furan-2-carbonyloxy)ethyl-trimethylazanium;triethyl-[2-(furan-2-carbonyloxy)ethyl]azanium;triethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;trimethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium
CID 157574887
2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate;2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate
CID 158332802
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
azane;(115N)azolidine-2-carboxylic acid;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;(115N)1H-pyrrole-2-carboxylic acid;(115N)1H-pyrrol-2-ylmethanol;hydrate
CID 158589618
ethane;2-(furan-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;2-(5-pentylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol
CID 158675720
N,N-dimethylformamide;methane;molecular hydrogen;1H-pyrrole;1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carboxylic acid;pyrrolidine-2-carboxylic acid;pyrrolidin-2-yl(113C)methanol;hydrate
CID 159040380
butyl-ethyl-[2-(furan-2-carbonyloxy)ethyl]-propylazanium;butyl-ethyl-propyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;ethyl-dipropyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;ethyl-[2-(furan-2-carbonyloxy)ethyl]-dipropylazanium;triethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;trimethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium
CID 159898558
CID 160358230
CID 160358230
butan-2-yl-ethyl-[2-(furan-2-carbonyloxy)ethyl]-propylazanium;butan-2-yl-ethyl-propyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;butyl-ethyl-[2-(furan-2-carbonyloxy)ethyl]-propylazanium;butyl-ethyl-propyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;2-(furan-2-carbonyloxy)ethyl-trimethylazanium;triethyl-[2-(furan-2-carbonyloxy)ethyl]azanium;triethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;trimethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium
CID 160485542
butyl-(2-but-2-ynoyloxyethyl)-ethyl-propylazanium;butyl-ethyl-[2-(furan-2-carbonyloxy)ethyl]-propylazanium;ethyl-dipropyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;ethyl-[2-(furan-2-carbonyloxy)ethyl]-dipropylazanium;2-(furan-2-carbonyloxy)ethyl-trimethylazanium;triethyl-[2-(furan-2-carbonyloxy)ethyl]azanium;triethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;trimethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium
CID 161046973

Frequently Asked Questions

What is the IUPAC name of azane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((115N)1H-pyrrole-2-carboxylic acid);hydrate?
The IUPAC name of azane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((115N)1H-pyrrole-2-carboxylic acid);hydrate (CID 158530556) is azane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((115N)1H-pyrrole-2-carboxylic acid);hydrate.
What is the SMILES notation for azane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((115N)1H-pyrrole-2-carboxylic acid);hydrate?
The canonical SMILES for azane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((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)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((115N)1H-pyrrole-2-carboxylic acid);hydrate?
The InChIKey is GWQLVRNDWKWYPM-IBWBYYAPSA-N. The full InChI is InChI=1S/C6H12O.2C5H5NO2.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;2*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)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((115N)1H-pyrrole-2-carboxylic acid);hydrate?
azane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((115N)1H-pyrrole-2-carboxylic acid);hydrate has a molecular weight of 751.88 g/mol, XLogP of 6.43, 4 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(115N)azolidin-2-ylmethanol;deuterio(fluoro)methane;2,5-dimethyloxolane;furan;molecular hydrogen;(115N)1H-pyrrole;(115N)1H-pyrrole-2-carbaldehyde;bis((115N)1H-pyrrole-2-carboxylic acid);hydrate is sourced from PubChem (CID 158530556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).