CID 161381328

C22H42NaO7S — CID 161381328

IUPAC—
SMILESCC(C)CC(CC(C)C)OC(=O)CC(C(=O)OC(CC(C)C)CC(C)C)S(=O)(=O)O.[Na]
InChIInChI=1S/C22H42O7S.Na/c1-14(2)9-18(10-15(3)4)28-21(23)13-20(30(25,26)27)22(24)29-19(11-16(5)6)12-17(7)8;/h14-20H,9-13H2,1-8H3,(H,25,26,27);
InChIKeyMHILVVMZSAFQBV-UHFFFAOYSA-N
MW473.63 g/mol
LogP4.26
Rot. Bonds14

About CID 161381328

CID 161381328 (PubChem CID 161381328) has the molecular formula C22H42NaO7S and a molecular weight of 473.63 g/mol.

Molecular Properties

Compound NameCID 161381328
PubChem CID161381328
Molecular FormulaC22H42NaO7S
Molecular Weight473.63 g/mol
Exact Mass473.25
IUPAC Name—
SMILESCC(C)CC(CC(C)C)OC(=O)CC(C(=O)OC(CC(C)C)CC(C)C)S(=O)(=O)O.[Na]
InChIInChI=1S/C22H42O7S.Na/c1-14(2)9-18(10-15(3)4)28-21(23)13-20(30(25,26)27)22(24)29-19(11-16(5)6)12-17(7)8;/h14-20H,9-13H2,1-8H3,(H,25,26,27);
InChIKeyMHILVVMZSAFQBV-UHFFFAOYSA-N
XLogP4.26
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161381328?
The IUPAC name of CID 161381328 (CID 161381328) is not available.
What is the SMILES notation for CID 161381328?
The canonical SMILES for CID 161381328 is CC(C)CC(CC(C)C)OC(=O)CC(C(=O)OC(CC(C)C)CC(C)C)S(=O)(=O)O.[Na].
What is the InChIKey of CID 161381328?
The InChIKey is MHILVVMZSAFQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O7S.Na/c1-14(2)9-18(10-15(3)4)28-21(23)13-20(30(25,26)27)22(24)29-19(11-16(5)6)12-17(7)8;/h14-20H,9-13H2,1-8H3,(H,25,26,27);.
What are the key properties of CID 161381328?
CID 161381328 has a molecular weight of 473.63 g/mol, XLogP of 4.26, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161381328 is sourced from PubChem (CID 161381328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).