azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid

C29H55N3O13 — CID 174475068

IUPACazane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid
SMILESCCCCC(C(=O)O)C(CCCC)C(=O)O.N.N.O=C(O)CCCCCCCC(=O)O.O=[N+]([O-])c1ccc(O)cc1.OCCO
InChIInChI=1S/C12H22O4.C9H16O4.C6H5NO3.C2H6O2.2H3N/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2;10-8(11)6-4-2-1-3-5-7-9(12)13;8-6-3-1-5(2-4-6)7(9)10;3-1-2-4;;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16);1-7H2,(H,10,11)(H,12,13);1-4,8H;3-4H,1-2H2;2*1H3
InChIKeyCVKPCLJYVDPINZ-UHFFFAOYSA-N
MW653.77 g/mol
LogP5.25
Rot. Bonds19

About azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid

azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid (PubChem CID 174475068) has the molecular formula C29H55N3O13 and a molecular weight of 653.77 g/mol. Its IUPAC name is azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid.

Molecular Properties

Compound Nameazane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid
PubChem CID174475068
Molecular FormulaC29H55N3O13
Molecular Weight653.77 g/mol
Exact Mass653.37
IUPAC Nameazane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid
SMILESCCCCC(C(=O)O)C(CCCC)C(=O)O.N.N.O=C(O)CCCCCCCC(=O)O.O=[N+]([O-])c1ccc(O)cc1.OCCO
InChIInChI=1S/C12H22O4.C9H16O4.C6H5NO3.C2H6O2.2H3N/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2;10-8(11)6-4-2-1-3-5-7-9(12)13;8-6-3-1-5(2-4-6)7(9)10;3-1-2-4;;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16);1-7H2,(H,10,11)(H,12,13);1-4,8H;3-4H,1-2H2;2*1H3
InChIKeyCVKPCLJYVDPINZ-UHFFFAOYSA-N
XLogP5.25
TPSA323.03 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 55.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid?
The IUPAC name of azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid (CID 174475068) is azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid.
What is the SMILES notation for azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid?
The canonical SMILES for azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid is CCCCC(C(=O)O)C(CCCC)C(=O)O.N.N.O=C(O)CCCCCCCC(=O)O.O=[N+]([O-])c1ccc(O)cc1.OCCO.
What is the InChIKey of azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid?
The InChIKey is CVKPCLJYVDPINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C9H16O4.C6H5NO3.C2H6O2.2H3N/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2;10-8(11)6-4-2-1-3-5-7-9(12)13;8-6-3-1-5(2-4-6)7(9)10;3-1-2-4;;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16);1-7H2,(H,10,11)(H,12,13);1-4,8H;3-4H,1-2H2;2*1H3.
What are the key properties of azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid?
azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid has a molecular weight of 653.77 g/mol, XLogP of 5.25, 19 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid is sourced from PubChem (CID 174475068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).