3-aminopyrene-1,2,6-trisulfonic acid

C16H11NO9S3 — CID 174778562

IUPAC3-aminopyrene-1,2,6-trisulfonic acid
SMILESNc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccc3ccc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C16H11NO9S3/c17-14-9-5-4-8-11(27(18,19)20)6-2-7-1-3-10(13(9)12(7)8)15(28(21,22)23)16(14)29(24,25)26/h1-6H,17H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeySNCHZSPKPAWOSX-UHFFFAOYSA-N
MW457.46 g/mol
LogP1.91
Rot. Bonds3

About 3-aminopyrene-1,2,6-trisulfonic acid

3-aminopyrene-1,2,6-trisulfonic acid (PubChem CID 174778562) has the molecular formula C16H11NO9S3 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-aminopyrene-1,2,6-trisulfonic acid.

Molecular Properties

Compound Name3-aminopyrene-1,2,6-trisulfonic acid
PubChem CID174778562
Molecular FormulaC16H11NO9S3
Molecular Weight457.46 g/mol
Exact Mass456.96
IUPAC Name3-aminopyrene-1,2,6-trisulfonic acid
SMILESNc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccc3ccc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C16H11NO9S3/c17-14-9-5-4-8-11(27(18,19)20)6-2-7-1-3-10(13(9)12(7)8)15(28(21,22)23)16(14)29(24,25)26/h1-6H,17H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeySNCHZSPKPAWOSX-UHFFFAOYSA-N
XLogP1.91
TPSA189.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-hydroxypyrene-1-sulfonic acid
CID 87461805
ethene;pyrene-1-sulfonic acid
CID 157123261
sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
CID 174624723
pyrene-4,5,9,10-tetrasulfonic acid
CID 164519440
perylene-3,4,9,10-tetrasulfonic acid
CID 101082081
6-acetyloxypyrene-1,2,3-trisulfonic acid
CID 171714729
2-iodopyrene-1-sulfonic acid
CID 175369133
2-aminonaphthalene-1,8-disulfonic acid
CID 101310221
3,4-diaminonaphthalene-1,2-disulfonic acid
CID 3017322
disodium;hydride;perylene-3,10-disulfonic acid
CID 173363289
2-amino-3-hydroxynaphthalene-1,7-disulfonic acid
CID 57310744
6-[(6-sulfopyren-1-yl)amino]hexanoic acid
CID 86619240

Frequently Asked Questions

What is the IUPAC name of 3-aminopyrene-1,2,6-trisulfonic acid?
The IUPAC name of 3-aminopyrene-1,2,6-trisulfonic acid (CID 174778562) is 3-aminopyrene-1,2,6-trisulfonic acid.
What is the SMILES notation for 3-aminopyrene-1,2,6-trisulfonic acid?
The canonical SMILES for 3-aminopyrene-1,2,6-trisulfonic acid is Nc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccc3ccc(S(=O)(=O)O)c4ccc1c2c34.
What is the InChIKey of 3-aminopyrene-1,2,6-trisulfonic acid?
The InChIKey is SNCHZSPKPAWOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO9S3/c17-14-9-5-4-8-11(27(18,19)20)6-2-7-1-3-10(13(9)12(7)8)15(28(21,22)23)16(14)29(24,25)26/h1-6H,17H2,(H,18,19,20)(H,21,22,23)(H,24,25,26).
What are the key properties of 3-aminopyrene-1,2,6-trisulfonic acid?
3-aminopyrene-1,2,6-trisulfonic acid has a molecular weight of 457.46 g/mol, XLogP of 1.91, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopyrene-1,2,6-trisulfonic acid is sourced from PubChem (CID 174778562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).