dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride

C37H74ClNO4 — CID 127032743

IUPACdodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.[Cl-]
InChIInChI=1S/C37H74NO4.ClH/c1-5-6-7-8-9-10-13-18-23-28-33-38(2,34-29-24-19-14-11-16-21-26-31-36(39)41-3)35-30-25-20-15-12-17-22-27-32-37(40)42-4;/h5-35H2,1-4H3;1H/q+1;/p-1
InChIKeyAPJHTLCARNBHEH-UHFFFAOYSA-M
MW632.46 g/mol
LogP7.73
Rot. Bonds33

About dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride

dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride (PubChem CID 127032743) has the molecular formula C37H74ClNO4 and a molecular weight of 632.46 g/mol. Its IUPAC name is dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride.

Molecular Properties

Compound Namedodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride
PubChem CID127032743
Molecular FormulaC37H74ClNO4
Molecular Weight632.46 g/mol
Exact Mass631.53
IUPAC Namedodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.[Cl-]
InChIInChI=1S/C37H74NO4.ClH/c1-5-6-7-8-9-10-13-18-23-28-33-38(2,34-29-24-19-14-11-16-21-26-31-36(39)41-3)35-30-25-20-15-12-17-22-27-32-37(40)42-4;/h5-35H2,1-4H3;1H/q+1;/p-1
InChIKeyAPJHTLCARNBHEH-UHFFFAOYSA-M
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.46
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride?
The IUPAC name of dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride (CID 127032743) is dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride.
What is the SMILES notation for dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride?
The canonical SMILES for dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride is CCCCCCCCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.[Cl-].
What is the InChIKey of dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride?
The InChIKey is APJHTLCARNBHEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H74NO4.ClH/c1-5-6-7-8-9-10-13-18-23-28-33-38(2,34-29-24-19-14-11-16-21-26-31-36(39)41-3)35-30-25-20-15-12-17-22-27-32-37(40)42-4;/h5-35H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride?
dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride has a molecular weight of 632.46 g/mol, XLogP of 7.73, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-bis(11-methoxy-11-oxoundecyl)-methylazanium chloride is sourced from PubChem (CID 127032743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).