8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium)

C41H69N5O11S3 — CID 164577085

IUPAC8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.NCCCCCNC(=O)COc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43
InChIInChI=1S/C23H24N2O11S3.3C6H15N/c24-8-2-1-3-9-25-21(26)12-36-17-10-18(37(27,28)29)14-6-7-16-20(39(33,34)35)11-19(38(30,31)32)15-5-4-13(17)22(14)23(15)16;3*1-4-7(5-2)6-3/h4-7,10-11H,1-3,8-9,12,24H2,(H,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);3*4-6H2,1-3H3
InChIKeyWZYPTTSUIGFQOR-UHFFFAOYSA-N
MW904.23 g/mol
LogP0.71
Rot. Bonds20

About 8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium)

8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium) (PubChem CID 164577085) has the molecular formula C41H69N5O11S3 and a molecular weight of 904.23 g/mol. Its IUPAC name is 8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium).

Molecular Properties

Compound Name8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium)
PubChem CID164577085
Molecular FormulaC41H69N5O11S3
Molecular Weight904.23 g/mol
Exact Mass903.42
IUPAC Name8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.NCCCCCNC(=O)COc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43
InChIInChI=1S/C23H24N2O11S3.3C6H15N/c24-8-2-1-3-9-25-21(26)12-36-17-10-18(37(27,28)29)14-6-7-16-20(39(33,34)35)11-19(38(30,31)32)15-5-4-13(17)22(14)23(15)16;3*1-4-7(5-2)6-3/h4-7,10-11H,1-3,8-9,12,24H2,(H,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);3*4-6H2,1-3H3
InChIKeyWZYPTTSUIGFQOR-UHFFFAOYSA-N
XLogP0.71
TPSA249.27 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.23
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate
CID 71608899
N-(4-aminobutyl)-2-(2,6-dimethylphenoxy)acetamide
CID 82335715
N-(3-aminopropyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 119407055
3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate
CID 58234194
methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate
CID 59004835
6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate
CID 162158423
CID 131866208
CID 131866208
trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
CID 173013325
2-(2,5-dimethylphenoxy)-N-[8-[[2-(2,5-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233348
trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate
CID 21133512
N-hexyl-2-(2-methoxyphenoxy)acetamide
CID 19169780
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196

Frequently Asked Questions

What is the IUPAC name of 8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium)?
The IUPAC name of 8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium) (CID 164577085) is 8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium).
What is the SMILES notation for 8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium)?
The canonical SMILES for 8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium) is CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.NCCCCCNC(=O)COc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.
What is the InChIKey of 8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium)?
The InChIKey is WZYPTTSUIGFQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O11S3.3C6H15N/c24-8-2-1-3-9-25-21(26)12-36-17-10-18(37(27,28)29)14-6-7-16-20(39(33,34)35)11-19(38(30,31)32)15-5-4-13(17)22(14)23(15)16;3*1-4-7(5-2)6-3/h4-7,10-11H,1-3,8-9,12,24H2,(H,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);3*4-6H2,1-3H3.
What are the key properties of 8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium)?
8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium) has a molecular weight of 904.23 g/mol, XLogP of 0.71, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium) is sourced from PubChem (CID 164577085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).