disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid

C17H30N2Na2O17S2 — CID 159277157

IUPACdisodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid
SMILESC.O=CC(=O)O.O=CCCC(CCC=O)[N+](=O)[O-].O=[N+]([O-])C(CCC(O)S(=O)(=O)[O-])CCC(O)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H15NO10S2.C7H11NO4.C2H2O3.CH4.2Na/c9-6(19(13,14)15)3-1-5(8(11)12)2-4-7(10)20(16,17)18;9-5-1-3-7(8(11)12)4-2-6-10;3-1-2(4)5;;;/h5-7,9-10H,1-4H2,(H,13,14,15)(H,16,17,18);5-7H,1-4H2;1H,(H,4,5);1H4;;/q;;;;2*+1/p-2
InChIKeyKYLMZAKEPYZUML-UHFFFAOYSA-L
MW644.54 g/mol
LogP-7.58
Rot. Bonds17

About disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid

disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid (PubChem CID 159277157) has the molecular formula C17H30N2Na2O17S2 and a molecular weight of 644.54 g/mol. Its IUPAC name is disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid.

Molecular Properties

Compound Namedisodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid
PubChem CID159277157
Molecular FormulaC17H30N2Na2O17S2
Molecular Weight644.54 g/mol
Exact Mass644.08
IUPAC Namedisodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid
SMILESC.O=CC(=O)O.O=CCCC(CCC=O)[N+](=O)[O-].O=[N+]([O-])C(CCC(O)S(=O)(=O)[O-])CCC(O)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H15NO10S2.C7H11NO4.C2H2O3.CH4.2Na/c9-6(19(13,14)15)3-1-5(8(11)12)2-4-7(10)20(16,17)18;9-5-1-3-7(8(11)12)4-2-6-10;3-1-2(4)5;;;/h5-7,9-10H,1-4H2,(H,13,14,15)(H,16,17,18);5-7H,1-4H2;1H,(H,4,5);1H4;;/q;;;;2*+1/p-2
InChIKeyKYLMZAKEPYZUML-UHFFFAOYSA-L
XLogP-7.58
TPSA329.65 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.54
LogP ≤ 5-7.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate
CID 7168203
1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2)
CID 87365098
2,3-dihydroxybutanedioic acid;oxaldehydic acid
CID 163565865
sodium;hydrogen sulfate;pentanedial
CID 23672789
sodium 1-hydroxypropane-1-sulfonate
CID 23690802
4-chloro-1-hydroxybutane-1-sulfonate
CID 74524095
methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial
CID 160729962
(2S,5R)-2,5-dinitrohexane-1,6-diol
CID 92543376
3-methyl-6-oxohexanoic acid
CID 73196600
(5S,8S)-8-hydroxy-5-nitrononan-2-one
CID 155908639
sodium;hydride;4-nitroheptane-1,7-disulfonoperoxoic acid
CID 173165634
5,5-dinitropentanal
CID 173217833

Frequently Asked Questions

What is the IUPAC name of disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid?
The IUPAC name of disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid (CID 159277157) is disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid.
What is the SMILES notation for disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid?
The canonical SMILES for disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid is C.O=CC(=O)O.O=CCCC(CCC=O)[N+](=O)[O-].O=[N+]([O-])C(CCC(O)S(=O)(=O)[O-])CCC(O)S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid?
The InChIKey is KYLMZAKEPYZUML-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H15NO10S2.C7H11NO4.C2H2O3.CH4.2Na/c9-6(19(13,14)15)3-1-5(8(11)12)2-4-7(10)20(16,17)18;9-5-1-3-7(8(11)12)4-2-6-10;3-1-2(4)5;;;/h5-7,9-10H,1-4H2,(H,13,14,15)(H,16,17,18);5-7H,1-4H2;1H,(H,4,5);1H4;;/q;;;;2*+1/p-2.
What are the key properties of disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid?
disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid has a molecular weight of 644.54 g/mol, XLogP of -7.58, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid is sourced from PubChem (CID 159277157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).