CID 22413049

C39H67N3Si2 — CID 22413049

IUPAC—
SMILESCCCCCC(C)CCCCCC(C)C[Si]c1cncc(-c2cccnc2[Si]CCCCC(C)CCC(C)CCCCC)n1
InChIInChI=1S/C39H67N3Si2/c1-7-9-12-19-32(3)21-14-11-15-23-35(6)31-44-38-30-40-29-37(42-38)36-24-18-27-41-39(36)43-28-17-16-22-34(5)26-25-33(4)20-13-10-8-2/h18,24,27,29-30,32-35H,7-17,19-23,25-26,28,31H2,1-6H3
InChIKeyOMCUOJJOCULHCT-UHFFFAOYSA-N
MW634.16 g/mol
LogP10.64
Rot. Bonds27

About CID 22413049

CID 22413049 (PubChem CID 22413049) has the molecular formula C39H67N3Si2 and a molecular weight of 634.16 g/mol.

Molecular Properties

Compound NameCID 22413049
PubChem CID22413049
Molecular FormulaC39H67N3Si2
Molecular Weight634.16 g/mol
Exact Mass633.49
IUPAC Name—
SMILESCCCCCC(C)CCCCCC(C)C[Si]c1cncc(-c2cccnc2[Si]CCCCC(C)CCC(C)CCCCC)n1
InChIInChI=1S/C39H67N3Si2/c1-7-9-12-19-32(3)21-14-11-15-23-35(6)31-44-38-30-40-29-37(42-38)36-24-18-27-41-39(36)43-28-17-16-22-34(5)26-25-33(4)20-13-10-8-2/h18,24,27,29-30,32-35H,7-17,19-23,25-26,28,31H2,1-6H3
InChIKeyOMCUOJJOCULHCT-UHFFFAOYSA-N
XLogP10.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.16
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 22412819
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CID 22412707
CID 22412963
CID 22412963
CID 22412862
CID 22412862
2-(3-methyloctyl)pyridine;hydrochloride
CID 172780204
CID 22412948
CID 22412948
11,14-dimethylhexacosane
CID 86148083
5,8,18,24-tetramethylhentriacontane
CID 6430103
6-methyloctacosane
CID 22223942
10,16-dimethyldotriacontane
CID 91748795
27-methyltripentacontane
CID 91450521

Frequently Asked Questions

What is the IUPAC name of CID 22413049?
The IUPAC name of CID 22413049 (CID 22413049) is not available.
What is the SMILES notation for CID 22413049?
The canonical SMILES for CID 22413049 is CCCCCC(C)CCCCCC(C)C[Si]c1cncc(-c2cccnc2[Si]CCCCC(C)CCC(C)CCCCC)n1.
What is the InChIKey of CID 22413049?
The InChIKey is OMCUOJJOCULHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N3Si2/c1-7-9-12-19-32(3)21-14-11-15-23-35(6)31-44-38-30-40-29-37(42-38)36-24-18-27-41-39(36)43-28-17-16-22-34(5)26-25-33(4)20-13-10-8-2/h18,24,27,29-30,32-35H,7-17,19-23,25-26,28,31H2,1-6H3.
What are the key properties of CID 22413049?
CID 22413049 has a molecular weight of 634.16 g/mol, XLogP of 10.64, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22413049 is sourced from PubChem (CID 22413049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).