trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate

C28H29Na3O11S3 — CID 14099325

IUPACtrisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate
SMILESCCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C28H32O11S3.3Na/c1-2-3-4-5-6-7-8-9-10-11-26(29)39-22-16-23(40(30,31)32)19-14-15-21-25(42(36,37)38)17-24(41(33,34)35)20-13-12-18(22)27(19)28(20)21;;;/h12-17H,2-11H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3
InChIKeyNVXUITXLZMPDSZ-UHFFFAOYSA-K
MW706.70 g/mol
LogP-3.87
Rot. Bonds14

About trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate

trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate (PubChem CID 14099325) has the molecular formula C28H29Na3O11S3 and a molecular weight of 706.70 g/mol. Its IUPAC name is trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Nametrisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate
PubChem CID14099325
Molecular FormulaC28H29Na3O11S3
Molecular Weight706.70 g/mol
Exact Mass706.06
IUPAC Nametrisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate
SMILESCCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C28H32O11S3.3Na/c1-2-3-4-5-6-7-8-9-10-11-26(29)39-22-16-23(40(30,31)32)19-14-15-21-25(42(36,37)38)17-24(41(33,34)35)20-13-12-18(22)27(19)28(20)21;;;/h12-17H,2-11H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3
InChIKeyNVXUITXLZMPDSZ-UHFFFAOYSA-K
XLogP-3.87
TPSA197.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 5-3.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate?
The IUPAC name of trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate (CID 14099325) is trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate.
What is the SMILES notation for trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate?
The canonical SMILES for trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate is CCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate?
The InChIKey is NVXUITXLZMPDSZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H32O11S3.3Na/c1-2-3-4-5-6-7-8-9-10-11-26(29)39-22-16-23(40(30,31)32)19-14-15-21-25(42(36,37)38)17-24(41(33,34)35)20-13-12-18(22)27(19)28(20)21;;;/h12-17H,2-11H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3.
What are the key properties of trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate?
trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate has a molecular weight of 706.70 g/mol, XLogP of -3.87, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;8-dodecanoyloxypyrene-1,3,6-trisulfonate is sourced from PubChem (CID 14099325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).