CID 68861402

C28H28N2NaO4 — CID 68861402

IUPAC—
SMILESCCn1cc(C(=O)O)c(=O)c2cc(OCCN(Cc3ccccc3)Cc3ccccc3)ccc21.[Na]
InChIInChI=1S/C28H28N2O4.Na/c1-2-30-20-25(28(32)33)27(31)24-17-23(13-14-26(24)30)34-16-15-29(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;/h3-14,17,20H,2,15-16,18-19H2,1H3,(H,32,33);
InChIKeyJVJMQSKXABOXFI-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.42
Rot. Bonds10

About CID 68861402

CID 68861402 (PubChem CID 68861402) has the molecular formula C28H28N2NaO4 and a molecular weight of 479.53 g/mol.

Molecular Properties

Compound NameCID 68861402
PubChem CID68861402
Molecular FormulaC28H28N2NaO4
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name—
SMILESCCn1cc(C(=O)O)c(=O)c2cc(OCCN(Cc3ccccc3)Cc3ccccc3)ccc21.[Na]
InChIInChI=1S/C28H28N2O4.Na/c1-2-30-20-25(28(32)33)27(31)24-17-23(13-14-26(24)30)34-16-15-29(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;/h3-14,17,20H,2,15-16,18-19H2,1H3,(H,32,33);
InChIKeyJVJMQSKXABOXFI-UHFFFAOYSA-N
XLogP4.42
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 68861402?
The IUPAC name of CID 68861402 (CID 68861402) is not available.
What is the SMILES notation for CID 68861402?
The canonical SMILES for CID 68861402 is CCn1cc(C(=O)O)c(=O)c2cc(OCCN(Cc3ccccc3)Cc3ccccc3)ccc21.[Na].
What is the InChIKey of CID 68861402?
The InChIKey is JVJMQSKXABOXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4.Na/c1-2-30-20-25(28(32)33)27(31)24-17-23(13-14-26(24)30)34-16-15-29(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;/h3-14,17,20H,2,15-16,18-19H2,1H3,(H,32,33);.
What are the key properties of CID 68861402?
CID 68861402 has a molecular weight of 479.53 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68861402 is sourced from PubChem (CID 68861402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).