trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate

C18H15N2Na3O9S3 — CID 162215488

IUPACtrisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate
SMILESNCCN.O=S(=O)([O-])c1c(S(=O)(=O)[O-])c2ccc3cccc4ccc(c1S(=O)(=O)[O-])c2c34.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H10O9S3.C2H8N2.3Na/c17-26(18,19)14-10-6-4-8-2-1-3-9-5-7-11(13(10)12(8)9)15(27(20,21)22)16(14)28(23,24)25;3-1-2-4;;;/h1-7H,(H,17,18,19)(H,20,21,22)(H,23,24,25);1-4H2;;;/q;;3*+1/p-3
InChIKeyZTKFIJIWXQVYLE-UHFFFAOYSA-K
MW568.49 g/mol
LogP-8.79
Rot. Bonds4

About trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate

trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate (PubChem CID 162215488) has the molecular formula C18H15N2Na3O9S3 and a molecular weight of 568.49 g/mol. Its IUPAC name is trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate.

Molecular Properties

Compound Nametrisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate
PubChem CID162215488
Molecular FormulaC18H15N2Na3O9S3
Molecular Weight568.49 g/mol
Exact Mass567.96
IUPAC Nametrisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate
SMILESNCCN.O=S(=O)([O-])c1c(S(=O)(=O)[O-])c2ccc3cccc4ccc(c1S(=O)(=O)[O-])c2c34.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H10O9S3.C2H8N2.3Na/c17-26(18,19)14-10-6-4-8-2-1-3-9-5-7-11(13(10)12(8)9)15(27(20,21)22)16(14)28(23,24)25;3-1-2-4;;;/h1-7H,(H,17,18,19)(H,20,21,22)(H,23,24,25);1-4H2;;;/q;;3*+1/p-3
InChIKeyZTKFIJIWXQVYLE-UHFFFAOYSA-K
XLogP-8.79
TPSA223.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 5-8.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
CID 174624723
potassium 3-hydroxypyrene-1-sulfonate
CID 160675627
potassium 2-aminonaphthalene-1-sulfonate
CID 23709766
2-iodonio-3,4-diphenylpyrene-1-sulfonate
CID 141093677
2-iodopyrene-1-sulfonic acid
CID 175369133
sodium 6-pyren-1-ylhexyl sulfate
CID 102349931
sodium 2,8-dibutylnaphthalene-1-sulfonate
CID 101324218
pyrene-1,2,3-tricarbaldehyde
CID 87124347
2-bromonaphthalene-1-sulfonate
CID 4608658
tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
CID 141227115
sodium 2-ethenylnaphthalene-1-sulfonate
CID 86612695
hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate
CID 139066976

Frequently Asked Questions

What is the IUPAC name of trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate?
The IUPAC name of trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate (CID 162215488) is trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate.
What is the SMILES notation for trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate?
The canonical SMILES for trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate is NCCN.O=S(=O)([O-])c1c(S(=O)(=O)[O-])c2ccc3cccc4ccc(c1S(=O)(=O)[O-])c2c34.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate?
The InChIKey is ZTKFIJIWXQVYLE-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H10O9S3.C2H8N2.3Na/c17-26(18,19)14-10-6-4-8-2-1-3-9-5-7-11(13(10)12(8)9)15(27(20,21)22)16(14)28(23,24)25;3-1-2-4;;;/h1-7H,(H,17,18,19)(H,20,21,22)(H,23,24,25);1-4H2;;;/q;;3*+1/p-3.
What are the key properties of trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate?
trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate has a molecular weight of 568.49 g/mol, XLogP of -8.79, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate is sourced from PubChem (CID 162215488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).