CID 161088748

C21H29N3NaO2 — CID 161088748

IUPAC—
SMILES[Na].c1cncc(CCN(CCCOC2CCCCO2)Cc2ccncc2)c1
InChIInChI=1S/C21H29N3O2.Na/c1-2-15-25-21(6-1)26-16-4-13-24(18-20-7-11-22-12-8-20)14-9-19-5-3-10-23-17-19;/h3,5,7-8,10-12,17,21H,1-2,4,6,9,13-16,18H2;
InChIKeyUGWPOOKRVIBYCT-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.07
Rot. Bonds10

About CID 161088748

CID 161088748 (PubChem CID 161088748) has the molecular formula C21H29N3NaO2 and a molecular weight of 378.47 g/mol.

Molecular Properties

Compound NameCID 161088748
PubChem CID161088748
Molecular FormulaC21H29N3NaO2
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name—
SMILES[Na].c1cncc(CCN(CCCOC2CCCCO2)Cc2ccncc2)c1
InChIInChI=1S/C21H29N3O2.Na/c1-2-15-25-21(6-1)26-16-4-13-24(18-20-7-11-22-12-8-20)14-9-19-5-3-10-23-17-19;/h3,5,7-8,10-12,17,21H,1-2,4,6,9,13-16,18H2;
InChIKeyUGWPOOKRVIBYCT-UHFFFAOYSA-N
XLogP3.07
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 161088748?
The IUPAC name of CID 161088748 (CID 161088748) is not available.
What is the SMILES notation for CID 161088748?
The canonical SMILES for CID 161088748 is [Na].c1cncc(CCN(CCCOC2CCCCO2)Cc2ccncc2)c1.
What is the InChIKey of CID 161088748?
The InChIKey is UGWPOOKRVIBYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.Na/c1-2-15-25-21(6-1)26-16-4-13-24(18-20-7-11-22-12-8-20)14-9-19-5-3-10-23-17-19;/h3,5,7-8,10-12,17,21H,1-2,4,6,9,13-16,18H2;.
What are the key properties of CID 161088748?
CID 161088748 has a molecular weight of 378.47 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161088748 is sourced from PubChem (CID 161088748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).