3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium

C18H32N4O2+2 — CID 2164611

IUPAC3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)c1ccc(C(=O)NCCC[NH+](C)C)cc1
InChIInChI=1S/C18H30N4O2/c1-21(2)13-5-11-19-17(23)15-7-9-16(10-8-15)18(24)20-12-6-14-22(3)4/h7-10H,5-6,11-14H2,1-4H3,(H,19,23)(H,20,24)/p+2
InChIKeyTWQXVDLVPAWZGC-UHFFFAOYSA-P
MW336.48 g/mol
LogP-1.78
Rot. Bonds10

About 3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium

3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium (PubChem CID 2164611) has the molecular formula C18H32N4O2+2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium
PubChem CID2164611
Molecular FormulaC18H32N4O2+2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)c1ccc(C(=O)NCCC[NH+](C)C)cc1
InChIInChI=1S/C18H30N4O2/c1-21(2)13-5-11-19-17(23)15-7-9-16(10-8-15)18(24)20-12-6-14-22(3)4/h7-10H,5-6,11-14H2,1-4H3,(H,19,23)(H,20,24)/p+2
InChIKeyTWQXVDLVPAWZGC-UHFFFAOYSA-P
XLogP-1.78
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium
CID 2261401
2-[(4-methoxybenzoyl)amino]ethyl-dimethylazanium
CID 7458489
dimethyl-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]azanium
CID 2315963
3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium
CID 8886355
benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium
CID 9049338
dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium
CID 171634603
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
diethyl-[3-[(4-phenylbenzoyl)amino]propyl]azanium
CID 7029075
4-bromo-N-pentylbenzamide
CID 4167913
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
2-[4-[2-(dimethylazaniumyl)ethylcarbamoyl]phenoxy]acetate
CID 28762542
4-bromo-N-hexadecylbenzamide
CID 54791037

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium (CID 2164611) is 3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium is C[NH+](C)CCCNC(=O)c1ccc(C(=O)NCCC[NH+](C)C)cc1.
What is the InChIKey of 3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium?
The InChIKey is TWQXVDLVPAWZGC-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H30N4O2/c1-21(2)13-5-11-19-17(23)15-7-9-16(10-8-15)18(24)20-12-6-14-22(3)4/h7-10H,5-6,11-14H2,1-4H3,(H,19,23)(H,20,24)/p+2.
What are the key properties of 3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium?
3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium has a molecular weight of 336.48 g/mol, XLogP of -1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 2164611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).