CID 6331183

C22H25NNaO5 — CID 6331183

IUPAC—
SMILESCC(C)(C)OC(=O)NCCc1cccc2c1oc1c(CCC(=O)O)cccc12.[Na]
InChIInChI=1S/C22H25NO5.Na/c1-22(2,3)28-21(26)23-13-12-15-7-5-9-17-16-8-4-6-14(10-11-18(24)25)19(16)27-20(15)17;/h4-9H,10-13H2,1-3H3,(H,23,26)(H,24,25);
InChIKeyVLVSZILRXJLGDC-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.29
Rot. Bonds6

About CID 6331183

CID 6331183 (PubChem CID 6331183) has the molecular formula C22H25NNaO5 and a molecular weight of 406.43 g/mol.

Molecular Properties

Compound NameCID 6331183
PubChem CID6331183
Molecular FormulaC22H25NNaO5
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCCc1cccc2c1oc1c(CCC(=O)O)cccc12.[Na]
InChIInChI=1S/C22H25NO5.Na/c1-22(2,3)28-21(26)23-13-12-15-7-5-9-17-16-8-4-6-14(10-11-18(24)25)19(16)27-20(15)17;/h4-9H,10-13H2,1-3H3,(H,23,26)(H,24,25);
InChIKeyVLVSZILRXJLGDC-UHFFFAOYSA-N
XLogP4.29
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 6331183?
The IUPAC name of CID 6331183 (CID 6331183) is not available.
What is the SMILES notation for CID 6331183?
The canonical SMILES for CID 6331183 is CC(C)(C)OC(=O)NCCc1cccc2c1oc1c(CCC(=O)O)cccc12.[Na].
What is the InChIKey of CID 6331183?
The InChIKey is VLVSZILRXJLGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5.Na/c1-22(2,3)28-21(26)23-13-12-15-7-5-9-17-16-8-4-6-14(10-11-18(24)25)19(16)27-20(15)17;/h4-9H,10-13H2,1-3H3,(H,23,26)(H,24,25);.
What are the key properties of CID 6331183?
CID 6331183 has a molecular weight of 406.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6331183 is sourced from PubChem (CID 6331183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).