acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid

C18H28N2O9S — CID 174507943

IUPACacetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.NCCN.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C2H8N2.3C2H4O2/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;3-1-2-4;3*1-2(3)4/h1-7H,(H,11,12,13);1-4H2;3*1H3,(H,3,4)
InChIKeyXAVLIYKOKZKCND-UHFFFAOYSA-N
MW448.49 g/mol
LogP1.26
Rot. Bonds2

About acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid

acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid (PubChem CID 174507943) has the molecular formula C18H28N2O9S and a molecular weight of 448.49 g/mol. Its IUPAC name is acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid.

Molecular Properties

Compound Nameacetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid
PubChem CID174507943
Molecular FormulaC18H28N2O9S
Molecular Weight448.49 g/mol
Exact Mass448.15
IUPAC Nameacetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.NCCN.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C2H8N2.3C2H4O2/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;3-1-2-4;3*1-2(3)4/h1-7H,(H,11,12,13);1-4H2;3*1H3,(H,3,4)
InChIKeyXAVLIYKOKZKCND-UHFFFAOYSA-N
XLogP1.26
TPSA218.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 87599032
disodium;hydride;naphthalene-1-sulfonic acid;sulfuric acid
CID 174856610
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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid?
The IUPAC name of acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid (CID 174507943) is acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid.
What is the SMILES notation for acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid?
The canonical SMILES for acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid is CC(=O)O.CC(=O)O.CC(=O)O.NCCN.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid?
The InChIKey is XAVLIYKOKZKCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S.C2H8N2.3C2H4O2/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;3-1-2-4;3*1-2(3)4/h1-7H,(H,11,12,13);1-4H2;3*1H3,(H,3,4).
What are the key properties of acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid?
acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid has a molecular weight of 448.49 g/mol, XLogP of 1.26, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid is sourced from PubChem (CID 174507943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).