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

C28H54N6O8 — CID 159040380

IUPACN,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
SMILESC.CN(C)[13CH]=O.O.O=[13CH]c1ccc[nH]1.O=[13C](O)C1CCCN1.O=[13C](O)c1ccc[nH]1.O[13CH2]C1CCCN1.[H][H].[H][H].[H][H].c1cc[nH]c1
InChIInChI=1S/C5H9NO2.C5H5NO2.C5H11NO.C5H5NO.C4H5N.C3H7NO.CH4.H2O.3H2/c2*7-5(8)4-2-1-3-6-4;2*7-4-5-2-1-3-6-5;1-2-4-5-3-1;1-4(2)3-5;;;;;/h4,6H,1-3H2,(H,7,8);1-3,6H,(H,7,8);5-7H,1-4H2;1-4,6H;1-5H;3H,1-2H3;1H4;1H2;3*1H/i2*5+1;2*4+1;;3+1;;;;;
InChIKeyQTXWUHUWSRXXEU-KVDAFAIBSA-N
MW607.74 g/mol
LogP2.36
Rot. Bonds5

About 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

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 (PubChem CID 159040380) has the molecular formula C28H54N6O8 and a molecular weight of 607.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID159040380
Molecular FormulaC28H54N6O8
Molecular Weight607.74 g/mol
Exact Mass607.42
IUPAC NameN,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
SMILESC.CN(C)[13CH]=O.O.O=[13CH]c1ccc[nH]1.O=[13C](O)C1CCCN1.O=[13C](O)c1ccc[nH]1.O[13CH2]C1CCCN1.[H][H].[H][H].[H][H].c1cc[nH]c1
InChIInChI=1S/C5H9NO2.C5H5NO2.C5H11NO.C5H5NO.C4H5N.C3H7NO.CH4.H2O.3H2/c2*7-5(8)4-2-1-3-6-4;2*7-4-5-2-1-3-6-5;1-2-4-5-3-1;1-4(2)3-5;;;;;/h4,6H,1-3H2,(H,7,8);1-3,6H,(H,7,8);5-7H,1-4H2;1-4,6H;1-5H;3H,1-2H3;1H4;1H2;3*1H/i2*5+1;2*4+1;;3+1;;;;;
InChIKeyQTXWUHUWSRXXEU-KVDAFAIBSA-N
XLogP2.36
TPSA235.14 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 52.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Pyrrolate nitrogen
CID 132280782
CID 138734509
CID 138734509
2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate
CID 101414738
Gold azolate
CID 129731332
Terbium pyrrole-2-carboxylate
CID 171115299
1-methylpyrrole-2-carboxylic acid;1H-pyrrole
CID 67777575
tris(1H-pyrrole-2-carbonyloxy)stannyl 1H-pyrrole-2-carboxylate
CID 140236711
tetrasodium;tetrakis(1H-pyrrole-2-carboxylate)
CID 140523625
bis(1H-pyrrole-2-carbonyloxy)alumanyl 1H-pyrrole-2-carboxylate
CID 156633845
bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate
CID 157314736
butyl-ethyl-propyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;ethyl-dipropyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;triethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium;trimethyl-[2-(1H-pyrrole-2-carbonyloxy)ethyl]azanium
CID 157375359
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CN(C)[13CH]=O.O.O=[13CH]c1ccc[nH]1.O=[13C](O)C1CCCN1.O=[13C](O)c1ccc[nH]1.O[13CH2]C1CCCN1.[H][H].[H][H].[H][H].c1cc[nH]c1.
What is the InChIKey of 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?
The InChIKey is QTXWUHUWSRXXEU-KVDAFAIBSA-N. The full InChI is InChI=1S/C5H9NO2.C5H5NO2.C5H11NO.C5H5NO.C4H5N.C3H7NO.CH4.H2O.3H2/c2*7-5(8)4-2-1-3-6-4;2*7-4-5-2-1-3-6-5;1-2-4-5-3-1;1-4(2)3-5;;;;;/h4,6H,1-3H2,(H,7,8);1-3,6H,(H,7,8);5-7H,1-4H2;1-4,6H;1-5H;3H,1-2H3;1H4;1H2;3*1H/i2*5+1;2*4+1;;3+1;;;;;.
What are the key properties of 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?
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 has a molecular weight of 607.74 g/mol, XLogP of 2.36, 5 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159040380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).