CID 88828446

C52H100N2O10S2 — CID 88828446

IUPAC—
SMILESCCCCCCCC(=O)[N+](CC)(C(=O)CCCCCCC)C(=O)CCCCCCC.CCCCCCCC(=O)[N+](CC)(C(=O)CCCCCCC)C(=O)CCCCCCC.O=S([O-])S(=O)[O-]
InChIInChI=1S/2C26H50NO3.H2O4S2/c2*1-5-9-12-15-18-21-24(28)27(8-4,25(29)22-19-16-13-10-6-2)26(30)23-20-17-14-11-7-3;1-5(2)6(3)4/h2*5-23H2,1-4H3;(H,1,2)(H,3,4)/q2*+1;/p-2
InChIKeyPEQCMZQXZDRDGK-UHFFFAOYSA-L
MW977.51 g/mol
LogP13.63
Rot. Bonds39

About CID 88828446

CID 88828446 (PubChem CID 88828446) has the molecular formula C52H100N2O10S2 and a molecular weight of 977.51 g/mol.

Molecular Properties

Compound NameCID 88828446
PubChem CID88828446
Molecular FormulaC52H100N2O10S2
Molecular Weight977.51 g/mol
Exact Mass976.68
IUPAC Name—
SMILESCCCCCCCC(=O)[N+](CC)(C(=O)CCCCCCC)C(=O)CCCCCCC.CCCCCCCC(=O)[N+](CC)(C(=O)CCCCCCC)C(=O)CCCCCCC.O=S([O-])S(=O)[O-]
InChIInChI=1S/2C26H50NO3.H2O4S2/c2*1-5-9-12-15-18-21-24(28)27(8-4,25(29)22-19-16-13-10-6-2)26(30)23-20-17-14-11-7-3;1-5(2)6(3)4/h2*5-23H2,1-4H3;(H,1,2)(H,3,4)/q2*+1;/p-2
InChIKeyPEQCMZQXZDRDGK-UHFFFAOYSA-L
XLogP13.63
TPSA182.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.51
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze CID 88828446 with MolForge

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

Launch Full Analysis

Related Compounds

ethyl-tri(octanoyl)azanium
CID 88828447
tri(octanoyl)-(2-oxononyl)azanium
CID 141007241
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
potassium decanoate
CID 23688501
potassium heptanoate
CID 23681741
potassium heptadecanoate
CID 23668524
potassium pentadecanoate
CID 23696764
octapotassium;octakis(decanoate)
CID 23617120
potassium;sodium;bis(tetradecanoate)
CID 158769581
di(dodecanoyl)-dimethylazanium
CID 46207720
ethyl-dimethyl-tetradecanoylazanium chloride
CID 142704587
CID 23623890
CID 23623890

Frequently Asked Questions

What is the IUPAC name of CID 88828446?
The IUPAC name of CID 88828446 (CID 88828446) is not available.
What is the SMILES notation for CID 88828446?
The canonical SMILES for CID 88828446 is CCCCCCCC(=O)[N+](CC)(C(=O)CCCCCCC)C(=O)CCCCCCC.CCCCCCCC(=O)[N+](CC)(C(=O)CCCCCCC)C(=O)CCCCCCC.O=S([O-])S(=O)[O-].
What is the InChIKey of CID 88828446?
The InChIKey is PEQCMZQXZDRDGK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H50NO3.H2O4S2/c2*1-5-9-12-15-18-21-24(28)27(8-4,25(29)22-19-16-13-10-6-2)26(30)23-20-17-14-11-7-3;1-5(2)6(3)4/h2*5-23H2,1-4H3;(H,1,2)(H,3,4)/q2*+1;/p-2.
What are the key properties of CID 88828446?
CID 88828446 has a molecular weight of 977.51 g/mol, XLogP of 13.63, 39 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88828446 is sourced from PubChem (CID 88828446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).