dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride

C34H68Cl2N4O2 — CID 14652575

IUPACdimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCC[N+](C)(C)CN1CCCC1=O)CN1CCCC1=O.[Cl-].[Cl-]
InChIInChI=1S/C34H68N4O2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-38(4,32-36-27-22-25-34(36)40)30-23-28-37(2,3)31-35-26-21-24-33(35)39;;/h5-32H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyLQPHKMYHZHVUBQ-UHFFFAOYSA-L
MW635.85 g/mol
LogP1.33
Rot. Bonds25

About dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride

dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride (PubChem CID 14652575) has the molecular formula C34H68Cl2N4O2 and a molecular weight of 635.85 g/mol. Its IUPAC name is dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride.

Molecular Properties

Compound Namedimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
PubChem CID14652575
Molecular FormulaC34H68Cl2N4O2
Molecular Weight635.85 g/mol
Exact Mass634.47
IUPAC Namedimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCC[N+](C)(C)CN1CCCC1=O)CN1CCCC1=O.[Cl-].[Cl-]
InChIInChI=1S/C34H68N4O2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-38(4,32-36-27-22-25-34(36)40)30-23-28-37(2,3)31-35-26-21-24-33(35)39;;/h5-32H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyLQPHKMYHZHVUBQ-UHFFFAOYSA-L
XLogP1.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.85
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
The IUPAC name of dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride (CID 14652575) is dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride.
What is the SMILES notation for dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
The canonical SMILES for dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride is CCCCCCCCCCCCCCCCCC[N+](C)(CCC[N+](C)(C)CN1CCCC1=O)CN1CCCC1=O.[Cl-].[Cl-].
What is the InChIKey of dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
The InChIKey is LQPHKMYHZHVUBQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H68N4O2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-38(4,32-36-27-22-25-34(36)40)30-23-28-37(2,3)31-35-26-21-24-33(35)39;;/h5-32H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride has a molecular weight of 635.85 g/mol, XLogP of 1.33, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride is sourced from PubChem (CID 14652575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).