3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid

C17H23NO9S2 — CID 175064592

IUPAC3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid
SMILESC[N+](C)(C)CC(O)CC(=O)[O-].O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C10H8O6S2.C7H15NO3/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-8(2,3)5-6(9)4-7(10)11/h1-6H,(H,11,12,13)(H,14,15,16);6,9H,4-5H2,1-3H3
InChIKeyMAMDRCZDDHQYDQ-UHFFFAOYSA-N
MW449.50 g/mol
LogP-0.47
Rot. Bonds6

About 3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid

3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid (PubChem CID 175064592) has the molecular formula C17H23NO9S2 and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid
PubChem CID175064592
Molecular FormulaC17H23NO9S2
Molecular Weight449.50 g/mol
Exact Mass449.08
IUPAC Name3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid
SMILESC[N+](C)(C)CC(O)CC(=O)[O-].O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C10H8O6S2.C7H15NO3/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-8(2,3)5-6(9)4-7(10)11/h1-6H,(H,11,12,13)(H,14,15,16);6,9H,4-5H2,1-3H3
InChIKeyMAMDRCZDDHQYDQ-UHFFFAOYSA-N
XLogP-0.47
TPSA169.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid?
The IUPAC name of 3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid (CID 175064592) is 3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid is C[N+](C)(C)CC(O)CC(=O)[O-].O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid?
The InChIKey is MAMDRCZDDHQYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6S2.C7H15NO3/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-8(2,3)5-6(9)4-7(10)11/h1-6H,(H,11,12,13)(H,14,15,16);6,9H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid?
3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid has a molecular weight of 449.50 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 175064592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).