CID 170854428

C34H64N2O8Sn — CID 170854428

IUPAC—
SMILESCC(C)CCCCCOC(=O)/C=C/C(=O)[O-].CC(C)CCCCCOC(=O)/C=C/C(=O)[O-].NCCN.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/2C12H20O4.2C4H9.C2H8N2.Sn/c2*1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14;2*1-3-4-2;3-1-2-4;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-4H2,2H3;1-4H2;/q;;;;;+2/p-2/b2*8-7+;;;;
InChIKeyLUGIPZSHDHSZPH-QNXSVYIFSA-L
MW747.60 g/mol
LogP3.87
Rot. Bonds19

About CID 170854428

CID 170854428 (PubChem CID 170854428) has the molecular formula C34H64N2O8Sn and a molecular weight of 747.60 g/mol.

Molecular Properties

Compound NameCID 170854428
PubChem CID170854428
Molecular FormulaC34H64N2O8Sn
Molecular Weight747.60 g/mol
Exact Mass748.37
IUPAC Name—
SMILESCC(C)CCCCCOC(=O)/C=C/C(=O)[O-].CC(C)CCCCCOC(=O)/C=C/C(=O)[O-].NCCN.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/2C12H20O4.2C4H9.C2H8N2.Sn/c2*1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14;2*1-3-4-2;3-1-2-4;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-4H2,2H3;1-4H2;/q;;;;;+2/p-2/b2*8-7+;;;;
InChIKeyLUGIPZSHDHSZPH-QNXSVYIFSA-L
XLogP3.87
TPSA184.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 170854428 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

bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
CID 170845861
CID 170845861
CID 170842048
CID 170842048
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
strontium bis(4-dodecoxy-4-oxobut-2-enoate)
CID 173326480
sodium (E)-4-dodecoxy-4-oxobut-2-enoate
CID 23706298
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636
cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104

Frequently Asked Questions

What is the IUPAC name of CID 170854428?
The IUPAC name of CID 170854428 (CID 170854428) is not available.
What is the SMILES notation for CID 170854428?
The canonical SMILES for CID 170854428 is CC(C)CCCCCOC(=O)/C=C/C(=O)[O-].CC(C)CCCCCOC(=O)/C=C/C(=O)[O-].NCCN.[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 170854428?
The InChIKey is LUGIPZSHDHSZPH-QNXSVYIFSA-L. The full InChI is InChI=1S/2C12H20O4.2C4H9.C2H8N2.Sn/c2*1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14;2*1-3-4-2;3-1-2-4;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-4H2,2H3;1-4H2;/q;;;;;+2/p-2/b2*8-7+;;;;.
What are the key properties of CID 170854428?
CID 170854428 has a molecular weight of 747.60 g/mol, XLogP of 3.87, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170854428 is sourced from PubChem (CID 170854428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).