bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid

C50H60N6O14 — CID 139181624

IUPACbis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid
SMILESC/C(=C/C1[C@](C)(C(=O)O)C(C2[C@](C)(C(=O)O)C(/C=C(/C)C(=O)O)[C@@]2(C)C(=O)O)[C@@]1(C)C(=O)O)C(=O)O.CN(C)C=O.CN(C)C=O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C24H30O12.2C10H8N2.2C3H7NO/c1-9(15(25)26)7-11-21(3,17(29)30)13(22(11,4)18(31)32)14-23(5,19(33)34)12(8-10(2)16(27)28)24(14,6)20(35)36;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-4(2)3-5/h7-8,11-14H,1-6H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);2*1-8H;2*3H,1-2H3/b9-7-,10-8-;;;;/t11?,12?,13?,14?,21-,22-,23+,24+;;;;
InChIKeyPOZDEFAFXBOVNL-DMNBNXJESA-N
MW969.06 g/mol
LogP5.60
Rot. Bonds13

About bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid

bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid (PubChem CID 139181624) has the molecular formula C50H60N6O14 and a molecular weight of 969.06 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Namebis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid
PubChem CID139181624
Molecular FormulaC50H60N6O14
Molecular Weight969.06 g/mol
Exact Mass968.42
IUPAC Namebis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid
SMILESC/C(=C/C1[C@](C)(C(=O)O)C(C2[C@](C)(C(=O)O)C(/C=C(/C)C(=O)O)[C@@]2(C)C(=O)O)[C@@]1(C)C(=O)O)C(=O)O.CN(C)C=O.CN(C)C=O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C24H30O12.2C10H8N2.2C3H7NO/c1-9(15(25)26)7-11-21(3,17(29)30)13(22(11,4)18(31)32)14-23(5,19(33)34)12(8-10(2)16(27)28)24(14,6)20(35)36;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-4(2)3-5/h7-8,11-14H,1-6H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);2*1-8H;2*3H,1-2H3/b9-7-,10-8-;;;;/t11?,12?,13?,14?,21-,22-,23+,24+;;;;
InChIKeyPOZDEFAFXBOVNL-DMNBNXJESA-N
XLogP5.60
TPSA315.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500969.06
LogP ≤ 55.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid?
The IUPAC name of bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid (CID 139181624) is bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid is C/C(=C/C1[C@](C)(C(=O)O)C(C2[C@](C)(C(=O)O)C(/C=C(/C)C(=O)O)[C@@]2(C)C(=O)O)[C@@]1(C)C(=O)O)C(=O)O.CN(C)C=O.CN(C)C=O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid?
The InChIKey is POZDEFAFXBOVNL-DMNBNXJESA-N. The full InChI is InChI=1S/C24H30O12.2C10H8N2.2C3H7NO/c1-9(15(25)26)7-11-21(3,17(29)30)13(22(11,4)18(31)32)14-23(5,19(33)34)12(8-10(2)16(27)28)24(14,6)20(35)36;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-4(2)3-5/h7-8,11-14H,1-6H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);2*1-8H;2*3H,1-2H3/b9-7-,10-8-;;;;/t11?,12?,13?,14?,21-,22-,23+,24+;;;;.
What are the key properties of bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid?
bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid has a molecular weight of 969.06 g/mol, XLogP of 5.60, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);trans-(1R,3R)-2-[(Z)-2-carboxyprop-1-enyl]-4-[(2S,4S)-2,4-dicarboxy-3-[(Z)-2-carboxyprop-1-enyl]-2,4-dimethylcyclobutyl]-1,3-dimethylcyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 139181624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).