dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium

C44H84NO2+ — CID 57006430

IUPACdimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(C)(C)[N+](C)(C)C(C)(C)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H84NO2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(46)43(3,4)45(7,8)44(5,6)42(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h23-26H,9-22,27-40H2,1-8H3/q+1
InChIKeySTAAGMUOYQBBTO-UHFFFAOYSA-N
MW659.16 g/mol
LogP13.83
Rot. Bonds34

About dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium

dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium (PubChem CID 57006430) has the molecular formula C44H84NO2+ and a molecular weight of 659.16 g/mol. Its IUPAC name is dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium.

Molecular Properties

Compound Namedimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium
PubChem CID57006430
Molecular FormulaC44H84NO2+
Molecular Weight659.16 g/mol
Exact Mass658.65
IUPAC Namedimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(C)(C)[N+](C)(C)C(C)(C)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H84NO2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(46)43(3,4)45(7,8)44(5,6)42(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h23-26H,9-22,27-40H2,1-8H3/q+1
InChIKeySTAAGMUOYQBBTO-UHFFFAOYSA-N
XLogP13.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.16
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium?
The IUPAC name of dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium (CID 57006430) is dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium.
What is the SMILES notation for dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium?
The canonical SMILES for dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium is CCCCCCCCC=CCCCCCCCC(=O)C(C)(C)[N+](C)(C)C(C)(C)C(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium?
The InChIKey is STAAGMUOYQBBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84NO2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(46)43(3,4)45(7,8)44(5,6)42(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h23-26H,9-22,27-40H2,1-8H3/q+1.
What are the key properties of dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium?
dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium has a molecular weight of 659.16 g/mol, XLogP of 13.83, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(2-methyl-3-oxoicos-11-en-2-yl)azanium is sourced from PubChem (CID 57006430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).