3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium

C38H76N5O3+ — CID 67721263

IUPAC3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C(C)(C)CC(C)(CC(CC)N1CCCC1=O)C(=O)NCCCN(C)C
InChIInChI=1S/C38H75N5O3/c1-10-12-13-14-15-16-17-18-19-20-29-43(8,9)30-23-26-39-35(45)37(3,4)32-38(5,36(46)40-25-22-27-41(6)7)31-33(11-2)42-28-21-24-34(42)44/h33H,10-32H2,1-9H3,(H-,39,40,45,46)/p+1
InChIKeyZZHJQIGOZKITSP-UHFFFAOYSA-O
MW651.06 g/mol
LogP6.77
Rot. Bonds27

About 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium

3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium (PubChem CID 67721263) has the molecular formula C38H76N5O3+ and a molecular weight of 651.06 g/mol. Its IUPAC name is 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium
PubChem CID67721263
Molecular FormulaC38H76N5O3+
Molecular Weight651.06 g/mol
Exact Mass650.59
IUPAC Name3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C(C)(C)CC(C)(CC(CC)N1CCCC1=O)C(=O)NCCCN(C)C
InChIInChI=1S/C38H75N5O3/c1-10-12-13-14-15-16-17-18-19-20-29-43(8,9)30-23-26-39-35(45)37(3,4)32-38(5,36(46)40-25-22-27-41(6)7)31-33(11-2)42-28-21-24-34(42)44/h33H,10-32H2,1-9H3,(H-,39,40,45,46)/p+1
InChIKeyZZHJQIGOZKITSP-UHFFFAOYSA-O
XLogP6.77
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.06
LogP ≤ 56.77
H-Bond Donors ≤ 52
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 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium?
The IUPAC name of 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium (CID 67721263) is 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium.
What is the SMILES notation for 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium?
The canonical SMILES for 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C(C)(C)CC(C)(CC(CC)N1CCCC1=O)C(=O)NCCCN(C)C.
What is the InChIKey of 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium?
The InChIKey is ZZHJQIGOZKITSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H75N5O3/c1-10-12-13-14-15-16-17-18-19-20-29-43(8,9)30-23-26-39-35(45)37(3,4)32-38(5,36(46)40-25-22-27-41(6)7)31-33(11-2)42-28-21-24-34(42)44/h33H,10-32H2,1-9H3,(H-,39,40,45,46)/p+1.
What are the key properties of 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium?
3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium has a molecular weight of 651.06 g/mol, XLogP of 6.77, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium is sourced from PubChem (CID 67721263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).