3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium

C33H49N4O4+ — CID 59254220

IUPAC3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium
SMILESCCC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H48N4O4/c1-8-33(4,24-32(2,3)30(40)35-22-13-23-37(5,6)7)31(41)36-21-12-20-34-29(39)27-18-16-26(17-19-27)28(38)25-14-10-9-11-15-25/h9-11,14-19H,8,12-13,20-24H2,1-7H3,(H2-,34,35,36,39,40,41)/p+1
InChIKeyLDVRIBLLAMGTSY-UHFFFAOYSA-O
MW565.78 g/mol
LogP4.20
Rot. Bonds16

About 3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium

3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium (PubChem CID 59254220) has the molecular formula C33H49N4O4+ and a molecular weight of 565.78 g/mol. Its IUPAC name is 3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium
PubChem CID59254220
Molecular FormulaC33H49N4O4+
Molecular Weight565.78 g/mol
Exact Mass565.37
IUPAC Name3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium
SMILESCCC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H48N4O4/c1-8-33(4,24-32(2,3)30(40)35-22-13-23-37(5,6)7)31(41)36-21-12-20-34-29(39)27-18-16-26(17-19-27)28(38)25-14-10-9-11-15-25/h9-11,14-19H,8,12-13,20-24H2,1-7H3,(H2-,34,35,36,39,40,41)/p+1
InChIKeyLDVRIBLLAMGTSY-UHFFFAOYSA-O
XLogP4.20
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.78
LogP ≤ 54.20
H-Bond Donors ≤ 53
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-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium (CID 59254220) is 3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium is CCC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium?
The InChIKey is LDVRIBLLAMGTSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H48N4O4/c1-8-33(4,24-32(2,3)30(40)35-22-13-23-37(5,6)7)31(41)36-21-12-20-34-29(39)27-18-16-26(17-19-27)28(38)25-14-10-9-11-15-25/h9-11,14-19H,8,12-13,20-24H2,1-7H3,(H2-,34,35,36,39,40,41)/p+1.
What are the key properties of 3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium?
3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium has a molecular weight of 565.78 g/mol, XLogP of 4.20, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 59254220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).