CID 170853767

C26H45NNaO6 — CID 170853767

IUPAC—
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCOC(=O)/C=C\C(=O)O.[Na]
InChIInChI=1S/C26H45NO6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31;/h9-10,18-19,28H,2-8,11-17,20-23H2,1H3,(H,30,31);/b10-9-,19-18-;
InChIKeyAAUBPQYJEXGRHH-YGBNUECKSA-N
MW490.64 g/mol
LogP4.65
Rot. Bonds22

About CID 170853767

CID 170853767 (PubChem CID 170853767) has the molecular formula C26H45NNaO6 and a molecular weight of 490.64 g/mol.

Molecular Properties

Compound NameCID 170853767
PubChem CID170853767
Molecular FormulaC26H45NNaO6
Molecular Weight490.64 g/mol
Exact Mass490.31
IUPAC Name—
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCOC(=O)/C=C\C(=O)O.[Na]
InChIInChI=1S/C26H45NO6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31;/h9-10,18-19,28H,2-8,11-17,20-23H2,1H3,(H,30,31);/b10-9-,19-18-;
InChIKeyAAUBPQYJEXGRHH-YGBNUECKSA-N
XLogP4.65
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 170853767 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 170853767?
The IUPAC name of CID 170853767 (CID 170853767) is not available.
What is the SMILES notation for CID 170853767?
The canonical SMILES for CID 170853767 is CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCOC(=O)/C=C\C(=O)O.[Na].
What is the InChIKey of CID 170853767?
The InChIKey is AAUBPQYJEXGRHH-YGBNUECKSA-N. The full InChI is InChI=1S/C26H45NO6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31;/h9-10,18-19,28H,2-8,11-17,20-23H2,1H3,(H,30,31);/b10-9-,19-18-;.
What are the key properties of CID 170853767?
CID 170853767 has a molecular weight of 490.64 g/mol, XLogP of 4.65, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170853767 is sourced from PubChem (CID 170853767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).