6-[(6-sulfopyren-1-yl)amino]hexanoic acid

C22H21NO5S — CID 86619240

IUPAC6-[(6-sulfopyren-1-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNc1ccc2ccc3c(S(=O)(=O)O)ccc4ccc1c2c43
InChIInChI=1S/C22H21NO5S/c24-20(25)4-2-1-3-13-23-18-11-7-14-6-10-17-19(29(26,27)28)12-8-15-5-9-16(18)21(14)22(15)17/h5-12,23H,1-4,13H2,(H,24,25)(H,26,27,28)
InChIKeyTUTCFNAZTXVZSA-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.89
Rot. Bonds8

About 6-[(6-sulfopyren-1-yl)amino]hexanoic acid

6-[(6-sulfopyren-1-yl)amino]hexanoic acid (PubChem CID 86619240) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-[(6-sulfopyren-1-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(6-sulfopyren-1-yl)amino]hexanoic acid
PubChem CID86619240
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name6-[(6-sulfopyren-1-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNc1ccc2ccc3c(S(=O)(=O)O)ccc4ccc1c2c43
InChIInChI=1S/C22H21NO5S/c24-20(25)4-2-1-3-13-23-18-11-7-14-6-10-17-19(29(26,27)28)12-8-15-5-9-16(18)21(14)22(15)17/h5-12,23H,1-4,13H2,(H,24,25)(H,26,27,28)
InChIKeyTUTCFNAZTXVZSA-UHFFFAOYSA-N
XLogP4.89
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
5-(2-bromoanilino)pentanoic acid
CID 28972032

Frequently Asked Questions

What is the IUPAC name of 6-[(6-sulfopyren-1-yl)amino]hexanoic acid?
The IUPAC name of 6-[(6-sulfopyren-1-yl)amino]hexanoic acid (CID 86619240) is 6-[(6-sulfopyren-1-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(6-sulfopyren-1-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(6-sulfopyren-1-yl)amino]hexanoic acid is O=C(O)CCCCCNc1ccc2ccc3c(S(=O)(=O)O)ccc4ccc1c2c43.
What is the InChIKey of 6-[(6-sulfopyren-1-yl)amino]hexanoic acid?
The InChIKey is TUTCFNAZTXVZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c24-20(25)4-2-1-3-13-23-18-11-7-14-6-10-17-19(29(26,27)28)12-8-15-5-9-16(18)21(14)22(15)17/h5-12,23H,1-4,13H2,(H,24,25)(H,26,27,28).
What are the key properties of 6-[(6-sulfopyren-1-yl)amino]hexanoic acid?
6-[(6-sulfopyren-1-yl)amino]hexanoic acid has a molecular weight of 411.48 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-sulfopyren-1-yl)amino]hexanoic acid is sourced from PubChem (CID 86619240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).