trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate

C32H66Na3O5P — CID 172746408

IUPACtrisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate
SMILESCCCCCCCCC(CCCCCC)COCC(CCCCCC)CCCCCCCC.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H66O.3Na.H3O4P/c1-5-9-13-17-19-23-27-31(25-21-15-11-7-3)29-33-30-32(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;1-5(2,3)4/h31-32H,5-30H2,1-4H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyJTZSYTSUHBRRCW-UHFFFAOYSA-K
MW630.82 g/mol
LogP-0.14
Rot. Bonds28

About trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate

trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate (PubChem CID 172746408) has the molecular formula C32H66Na3O5P and a molecular weight of 630.82 g/mol. Its IUPAC name is trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate.

Molecular Properties

Compound Nametrisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate
PubChem CID172746408
Molecular FormulaC32H66Na3O5P
Molecular Weight630.82 g/mol
Exact Mass630.43
IUPAC Nametrisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate
SMILESCCCCCCCCC(CCCCCC)COCC(CCCCCC)CCCCCCCC.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H66O.3Na.H3O4P/c1-5-9-13-17-19-23-27-31(25-21-15-11-7-3)29-33-30-32(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;1-5(2,3)4/h31-32H,5-30H2,1-4H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyJTZSYTSUHBRRCW-UHFFFAOYSA-K
XLogP-0.14
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.82
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
magnesium 2-decyltetradecyl phosphate
CID 172850772
dipotassium;2-hexyldecyl phosphate
CID 56842986
dipotassium;2-butyldecyl phosphate
CID 172796853
4-(2-propylheptoxymethyl)nonane
CID 56652319
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
7-(nonoxymethyl)pentadecane
CID 86224814
10-(butoxymethyl)henicosane
CID 87840055
6-(heptoxymethyl)tridecane
CID 87840359
9-(tetradecoxymethyl)nonadecane
CID 142746550
8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane
CID 175298314
disodium;2-propylhexyl phosphate
CID 153363799

Frequently Asked Questions

What is the IUPAC name of trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate?
The IUPAC name of trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate (CID 172746408) is trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate.
What is the SMILES notation for trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate?
The canonical SMILES for trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate is CCCCCCCCC(CCCCCC)COCC(CCCCCC)CCCCCCCC.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate?
The InChIKey is JTZSYTSUHBRRCW-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H66O.3Na.H3O4P/c1-5-9-13-17-19-23-27-31(25-21-15-11-7-3)29-33-30-32(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;1-5(2,3)4/h31-32H,5-30H2,1-4H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3.
What are the key properties of trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate?
trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate has a molecular weight of 630.82 g/mol, XLogP of -0.14, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate is sourced from PubChem (CID 172746408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).