tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium

C18H30O12P2S2+2 — CID 155026460

IUPACtris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium
SMILESO=C(O)CC[P+](CCC(=O)O)(CCC(=O)O)SS[P+](CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C18H28O12P2S2/c19-13(20)1-7-31(8-2-14(21)22,9-3-15(23)24)33-34-32(10-4-16(25)26,11-5-17(27)28)12-6-18(29)30/h1-12H2,(H4-2,19,20,21,22,23,24,25,26,27,28,29,30)/p+2
InChIKeyDVWDVRXVXKPGGA-UHFFFAOYSA-P
MW564.51 g/mol
LogP3.08
Rot. Bonds21

About tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium

tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium (PubChem CID 155026460) has the molecular formula C18H30O12P2S2+2 and a molecular weight of 564.51 g/mol. Its IUPAC name is tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium.

Molecular Properties

Compound Nametris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium
PubChem CID155026460
Molecular FormulaC18H30O12P2S2+2
Molecular Weight564.51 g/mol
Exact Mass564.06
IUPAC Nametris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium
SMILESO=C(O)CC[P+](CCC(=O)O)(CCC(=O)O)SS[P+](CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C18H28O12P2S2/c19-13(20)1-7-31(8-2-14(21)22,9-3-15(23)24)33-34-32(10-4-16(25)26,11-5-17(27)28)12-6-18(29)30/h1-12H2,(H4-2,19,20,21,22,23,24,25,26,27,28,29,30)/p+2
InChIKeyDVWDVRXVXKPGGA-UHFFFAOYSA-P
XLogP3.08
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.51
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tris(2-carboxyethyl)-hydroxyphosphanium
CID 87704459
3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid
CID 21330193
bis(butanedioic acid);carbonic acid
CID 159577506
trisodium;butanedioic acid
CID 175698490
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
azane;butanedioic acid
CID 87070561
4,7,10-trihydroxytridecanedioic acid
CID 174508120
butanedioic acid;fluoroform
CID 159416748
4-fluoro-5-methylhexanoic acid
CID 83855194
(4R)-4-methylsulfanylpentanoic acid
CID 94375114
19-methylheptatriacontanedioic acid
CID 141009772

Frequently Asked Questions

What is the IUPAC name of tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium?
The IUPAC name of tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium (CID 155026460) is tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium.
What is the SMILES notation for tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium?
The canonical SMILES for tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium is O=C(O)CC[P+](CCC(=O)O)(CCC(=O)O)SS[P+](CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium?
The InChIKey is DVWDVRXVXKPGGA-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H28O12P2S2/c19-13(20)1-7-31(8-2-14(21)22,9-3-15(23)24)33-34-32(10-4-16(25)26,11-5-17(27)28)12-6-18(29)30/h1-12H2,(H4-2,19,20,21,22,23,24,25,26,27,28,29,30)/p+2.
What are the key properties of tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium?
tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium has a molecular weight of 564.51 g/mol, XLogP of 3.08, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium is sourced from PubChem (CID 155026460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).