(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium

C29H45N3O2+2 — CID 158146250

IUPAC(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium
SMILESCCc1ccc(C[N+](C)(C)CCCNC(=O)c2ccc(C(=O)CCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C29H44N3O2/c1-7-24-12-14-25(15-13-24)23-32(5,6)22-10-20-30-29(34)27-18-16-26(17-19-27)28(33)11-8-9-21-31(2,3)4/h12-19H,7-11,20-23H2,1-6H3/q+1/p+1
InChIKeyXSZOMKIYRWUVNU-UHFFFAOYSA-O
MW467.70 g/mol
LogP4.70
Rot. Bonds14

About (4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium

(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium (PubChem CID 158146250) has the molecular formula C29H45N3O2+2 and a molecular weight of 467.70 g/mol. Its IUPAC name is (4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium.

Molecular Properties

Compound Name(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium
PubChem CID158146250
Molecular FormulaC29H45N3O2+2
Molecular Weight467.70 g/mol
Exact Mass467.35
IUPAC Name(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium
SMILESCCc1ccc(C[N+](C)(C)CCCNC(=O)c2ccc(C(=O)CCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C29H44N3O2/c1-7-24-12-14-25(15-13-24)23-32(5,6)22-10-20-30-29(34)27-18-16-26(17-19-27)28(33)11-8-9-21-31(2,3)4/h12-19H,7-11,20-23H2,1-6H3/q+1/p+1
InChIKeyXSZOMKIYRWUVNU-UHFFFAOYSA-O
XLogP4.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 54.70
H-Bond Donors ≤ 51
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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Related Compounds

5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
4-(chloromethyl)-N-[8-[4-(chloromethyl)phenyl]-8-oxooctyl]benzamide
CID 161399443
[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium
CID 121423164
N-(4-chlorobutyl)-4-ethylbenzamide
CID 106845476
dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
CID 156846775
N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide
CID 158146249
3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
CID 87782672
4-[(4-hexanoylbenzoyl)amino]butanoic acid
CID 174552698
4-(4-ethylphenyl)-N-(3-methoxypropyl)-4-oxobutanamide
CID 94041532
5-bromo-1-(4-ethylphenyl)pentan-1-one
CID 146006591
ethane;4-ethyl-N-propylbenzamide
CID 142831348
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium?
The IUPAC name of (4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium (CID 158146250) is (4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium.
What is the SMILES notation for (4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium?
The canonical SMILES for (4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium is CCc1ccc(C[N+](C)(C)CCCNC(=O)c2ccc(C(=O)CCCC[N+](C)(C)C)cc2)cc1.
What is the InChIKey of (4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium?
The InChIKey is XSZOMKIYRWUVNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H44N3O2/c1-7-24-12-14-25(15-13-24)23-32(5,6)22-10-20-30-29(34)27-18-16-26(17-19-27)28(33)11-8-9-21-31(2,3)4/h12-19H,7-11,20-23H2,1-6H3/q+1/p+1.
What are the key properties of (4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium?
(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium has a molecular weight of 467.70 g/mol, XLogP of 4.70, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium is sourced from PubChem (CID 158146250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).