CID 164599838

C27H57B2NO8 — CID 164599838

IUPAC—
SMILESC[B]CCOCCOCCOCCN(CCOCCOCCOCC[B]C)CCOCCOCCC(C)C
InChIInChI=1S/C27H57B2NO8/c1-27(2)5-11-31-17-20-34-14-8-30(9-15-35-21-25-37-23-18-32-12-6-28-3)10-16-36-22-26-38-24-19-33-13-7-29-4/h27H,5-26H2,1-4H3
InChIKeyOGIAPPBZQYPCQD-UHFFFAOYSA-N
MW545.38 g/mol
LogP2.81
Rot. Bonds33

About CID 164599838

CID 164599838 (PubChem CID 164599838) has the molecular formula C27H57B2NO8 and a molecular weight of 545.38 g/mol.

Molecular Properties

Compound NameCID 164599838
PubChem CID164599838
Molecular FormulaC27H57B2NO8
Molecular Weight545.38 g/mol
Exact Mass545.43
IUPAC Name—
SMILESC[B]CCOCCOCCOCCN(CCOCCOCCOCC[B]C)CCOCCOCCC(C)C
InChIInChI=1S/C27H57B2NO8/c1-27(2)5-11-31-17-20-34-14-8-30(9-15-35-21-25-37-23-18-32-12-6-28-3)10-16-36-22-26-38-24-19-33-13-7-29-4/h27H,5-26H2,1-4H3
InChIKeyOGIAPPBZQYPCQD-UHFFFAOYSA-N
XLogP2.81
TPSA77.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane
CID 178112735
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
CID 63389719
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
2-[2,2-difluoroethyl-[2-(3-methylbutoxy)ethyl]amino]ethanol
CID 107484971
methyl 3-[2-methoxyethyl-[2-(3-methylbutoxy)ethyl]amino]propanoate
CID 78960557
3-methyl-1-[2-(2-methylpropoxy)ethoxy]butane
CID 90326526
2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428229
2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium
CID 142623254
N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 135274546
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736

Frequently Asked Questions

What is the IUPAC name of CID 164599838?
The IUPAC name of CID 164599838 (CID 164599838) is not available.
What is the SMILES notation for CID 164599838?
The canonical SMILES for CID 164599838 is C[B]CCOCCOCCOCCN(CCOCCOCCOCC[B]C)CCOCCOCCC(C)C.
What is the InChIKey of CID 164599838?
The InChIKey is OGIAPPBZQYPCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57B2NO8/c1-27(2)5-11-31-17-20-34-14-8-30(9-15-35-21-25-37-23-18-32-12-6-28-3)10-16-36-22-26-38-24-19-33-13-7-29-4/h27H,5-26H2,1-4H3.
What are the key properties of CID 164599838?
CID 164599838 has a molecular weight of 545.38 g/mol, XLogP of 2.81, 33 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164599838 is sourced from PubChem (CID 164599838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).