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

C36H72N5O3+ — CID 67725695

IUPAC3-[[4-[(dimethylamino)methylcarbamoyl]-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)NCN(C)C
InChIInChI=1S/C36H71N5O3/c1-10-12-13-14-15-16-17-18-19-20-26-41(8,9)27-22-24-37-33(43)35(3,4)29-36(5,34(44)38-30-39(6)7)28-31(11-2)40-25-21-23-32(40)42/h31H,10-30H2,1-9H3,(H-,37,38,43,44)/p+1
InChIKeyGRLBDJHKQVIMTJ-UHFFFAOYSA-O
MW623.00 g/mol
LogP6.34
Rot. Bonds25

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

3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium (PubChem CID 67725695) has the molecular formula C36H72N5O3+ and a molecular weight of 623.00 g/mol. Its IUPAC name is 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium
PubChem CID67725695
Molecular FormulaC36H72N5O3+
Molecular Weight623.00 g/mol
Exact Mass622.56
IUPAC Name3-[[4-[(dimethylamino)methylcarbamoyl]-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)NCN(C)C
InChIInChI=1S/C36H71N5O3/c1-10-12-13-14-15-16-17-18-19-20-26-41(8,9)27-22-24-37-33(43)35(3,4)29-36(5,34(44)38-30-39(6)7)28-31(11-2)40-25-21-23-32(40)42/h31H,10-30H2,1-9H3,(H-,37,38,43,44)/p+1
InChIKeyGRLBDJHKQVIMTJ-UHFFFAOYSA-O
XLogP6.34
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.00
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium?
The IUPAC name of 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium (CID 67725695) is 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium.
What is the SMILES notation for 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium?
The canonical SMILES for 3-[[4-[(dimethylamino)methylcarbamoyl]-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)NCN(C)C.
What is the InChIKey of 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium?
The InChIKey is GRLBDJHKQVIMTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H71N5O3/c1-10-12-13-14-15-16-17-18-19-20-26-41(8,9)27-22-24-37-33(43)35(3,4)29-36(5,34(44)38-30-39(6)7)28-31(11-2)40-25-21-23-32(40)42/h31H,10-30H2,1-9H3,(H-,37,38,43,44)/p+1.
What are the key properties of 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium?
3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium has a molecular weight of 623.00 g/mol, XLogP of 6.34, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-dodecyl-dimethylazanium is sourced from PubChem (CID 67725695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).