CID 163748534

C71H116BN8NaO12- — CID 163748534

IUPAC—
SMILESC.C.C.CCOC(=O)c1nn(CCC2CCC(=O)CC2)c2c1CCC2.CCOC(=O)c1nn(CCC2CCC(O)CC2)c2c1CCC2.CCOC(=O)c1nn(CCC2CCC(O)CC2)c2c1CCC2.CCOC(=O)c1nn(CCC2CCC(O)CC2)c2c1CCC2.[2H-].[B].[H-].[Na+]
InChIInChI=1S/3C17H26N2O3.C17H24N2O3.3CH4.B.Na.2H/c4*1-2-22-17(21)16-14-4-3-5-15(14)19(18-16)11-10-12-6-8-13(20)9-7-12;;;;;;;/h3*12-13,20H,2-11H2,1H3;12H,2-11H2,1H3;3*1H4;;;;/q;;;;;;;;+1;2*-1/i;;;;;;;;;1+1;
InChIKeyJQABSDFXWOGBMO-NKNWVWFCSA-N
MW1308.56 g/mol
LogP8.92
Rot. Bonds20

About CID 163748534

CID 163748534 (PubChem CID 163748534) has the molecular formula C71H116BN8NaO12- and a molecular weight of 1308.56 g/mol.

Molecular Properties

Compound NameCID 163748534
PubChem CID163748534
Molecular FormulaC71H116BN8NaO12-
Molecular Weight1308.56 g/mol
Exact Mass1307.88
IUPAC Name—
SMILESC.C.C.CCOC(=O)c1nn(CCC2CCC(=O)CC2)c2c1CCC2.CCOC(=O)c1nn(CCC2CCC(O)CC2)c2c1CCC2.CCOC(=O)c1nn(CCC2CCC(O)CC2)c2c1CCC2.CCOC(=O)c1nn(CCC2CCC(O)CC2)c2c1CCC2.[2H-].[B].[H-].[Na+]
InChIInChI=1S/3C17H26N2O3.C17H24N2O3.3CH4.B.Na.2H/c4*1-2-22-17(21)16-14-4-3-5-15(14)19(18-16)11-10-12-6-8-13(20)9-7-12;;;;;;;/h3*12-13,20H,2-11H2,1H3;12H,2-11H2,1H3;3*1H4;;;;/q;;;;;;;;+1;2*-1/i;;;;;;;;;1+1;
InChIKeyJQABSDFXWOGBMO-NKNWVWFCSA-N
XLogP8.92
TPSA254.24 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.56
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 163748534 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 163748534?
The IUPAC name of CID 163748534 (CID 163748534) is not available.
What is the SMILES notation for CID 163748534?
The canonical SMILES for CID 163748534 is C.C.C.CCOC(=O)c1nn(CCC2CCC(=O)CC2)c2c1CCC2.CCOC(=O)c1nn(CCC2CCC(O)CC2)c2c1CCC2.CCOC(=O)c1nn(CCC2CCC(O)CC2)c2c1CCC2.CCOC(=O)c1nn(CCC2CCC(O)CC2)c2c1CCC2.[2H-].[B].[H-].[Na+].
What is the InChIKey of CID 163748534?
The InChIKey is JQABSDFXWOGBMO-NKNWVWFCSA-N. The full InChI is InChI=1S/3C17H26N2O3.C17H24N2O3.3CH4.B.Na.2H/c4*1-2-22-17(21)16-14-4-3-5-15(14)19(18-16)11-10-12-6-8-13(20)9-7-12;;;;;;;/h3*12-13,20H,2-11H2,1H3;12H,2-11H2,1H3;3*1H4;;;;/q;;;;;;;;+1;2*-1/i;;;;;;;;;1+1;.
What are the key properties of CID 163748534?
CID 163748534 has a molecular weight of 1308.56 g/mol, XLogP of 8.92, 20 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163748534 is sourced from PubChem (CID 163748534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).