1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2)

C7H15NNaO10S2 — CID 87365098

IUPAC—
SMILESO=[N+]([O-])C(CCC(O)S(=O)(=O)O)CCC(O)S(=O)(=O)O.[Na]
InChIInChI=1S/C7H15NO10S2.Na/c9-6(19(13,14)15)3-1-5(8(11)12)2-4-7(10)20(16,17)18;/h5-7,9-10H,1-4H2,(H,13,14,15)(H,16,17,18);
InChIKeyRNERIFONSVUNOA-UHFFFAOYSA-N
MW360.32 g/mol
LogP-1.78
Rot. Bonds9

About 1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2)

1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2) (PubChem CID 87365098) has the molecular formula C7H15NNaO10S2 and a molecular weight of 360.32 g/mol.

Molecular Properties

Compound Name1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2)
PubChem CID87365098
Molecular FormulaC7H15NNaO10S2
Molecular Weight360.32 g/mol
Exact Mass360.00
IUPAC Name—
SMILESO=[N+]([O-])C(CCC(O)S(=O)(=O)O)CCC(O)S(=O)(=O)O.[Na]
InChIInChI=1S/C7H15NO10S2.Na/c9-6(19(13,14)15)3-1-5(8(11)12)2-4-7(10)20(16,17)18;/h5-7,9-10H,1-4H2,(H,13,14,15)(H,16,17,18);
InChIKeyRNERIFONSVUNOA-UHFFFAOYSA-N
XLogP-1.78
TPSA192.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

(2S,5R)-2,5-dinitrohexane-1,6-diol
CID 92543376
disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;methane;4-nitroheptanedial;oxaldehydic acid
CID 159277157
CID 170846812
CID 170846812
CID 162308641
CID 162308641
1-hydroxypentane-1-sulfonic acid
CID 3016389
(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate
CID 7168203
1-hydroxyoctane-1-sulfonic acid
CID 22365526
sodium;1,3-dihydroxypropane-1,3-disulfonic acid;hydride
CID 173490221
(5S,8S)-8-hydroxy-5-nitrononan-2-one
CID 155908639
sodium;hydride;4-nitroheptane-1,7-disulfonoperoxoic acid
CID 173165634
sodium 1-hydroxydecane-1-sulfonic acid
CID 23131177
3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid
CID 103574069

Frequently Asked Questions

What is the IUPAC name of 1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2)?
The IUPAC name of 1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2) (CID 87365098) is not available.
What is the SMILES notation for 1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2)?
The canonical SMILES for 1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2) is O=[N+]([O-])C(CCC(O)S(=O)(=O)O)CCC(O)S(=O)(=O)O.[Na].
What is the InChIKey of 1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2)?
The InChIKey is RNERIFONSVUNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO10S2.Na/c9-6(19(13,14)15)3-1-5(8(11)12)2-4-7(10)20(16,17)18;/h5-7,9-10H,1-4H2,(H,13,14,15)(H,16,17,18);.
What are the key properties of 1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2)?
1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2) has a molecular weight of 360.32 g/mol, XLogP of -1.78, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2) is sourced from PubChem (CID 87365098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).