CID 67864129

C26H32N8NaO3 — CID 67864129

IUPAC—
SMILESCCCc1c(COc2ccc(Cc3nnn(CCCCCc4nn[nH]n4)n3)cc2)ccc(C(C)=O)c1O.[Na]
InChIInChI=1S/C26H32N8O3.Na/c1-3-7-23-20(11-14-22(18(2)35)26(23)36)17-37-21-12-9-19(10-13-21)16-25-29-33-34(30-25)15-6-4-5-8-24-27-31-32-28-24;/h9-14,36H,3-8,15-17H2,1-2H3,(H,27,28,31,32);
InChIKeyVKVGIXBXWJSXCH-UHFFFAOYSA-N
MW527.59 g/mol
LogP3.25
Rot. Bonds14

About CID 67864129

CID 67864129 (PubChem CID 67864129) has the molecular formula C26H32N8NaO3 and a molecular weight of 527.59 g/mol.

Molecular Properties

Compound NameCID 67864129
PubChem CID67864129
Molecular FormulaC26H32N8NaO3
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name—
SMILESCCCc1c(COc2ccc(Cc3nnn(CCCCCc4nn[nH]n4)n3)cc2)ccc(C(C)=O)c1O.[Na]
InChIInChI=1S/C26H32N8O3.Na/c1-3-7-23-20(11-14-22(18(2)35)26(23)36)17-37-21-12-9-19(10-13-21)16-25-29-33-34(30-25)15-6-4-5-8-24-27-31-32-28-24;/h9-14,36H,3-8,15-17H2,1-2H3,(H,27,28,31,32);
InChIKeyVKVGIXBXWJSXCH-UHFFFAOYSA-N
XLogP3.25
TPSA144.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67864129?
The IUPAC name of CID 67864129 (CID 67864129) is not available.
What is the SMILES notation for CID 67864129?
The canonical SMILES for CID 67864129 is CCCc1c(COc2ccc(Cc3nnn(CCCCCc4nn[nH]n4)n3)cc2)ccc(C(C)=O)c1O.[Na].
What is the InChIKey of CID 67864129?
The InChIKey is VKVGIXBXWJSXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3.Na/c1-3-7-23-20(11-14-22(18(2)35)26(23)36)17-37-21-12-9-19(10-13-21)16-25-29-33-34(30-25)15-6-4-5-8-24-27-31-32-28-24;/h9-14,36H,3-8,15-17H2,1-2H3,(H,27,28,31,32);.
What are the key properties of CID 67864129?
CID 67864129 has a molecular weight of 527.59 g/mol, XLogP of 3.25, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67864129 is sourced from PubChem (CID 67864129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).