[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium

C28H52N4O2+2 — CID 121423164

IUPAC[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium
SMILESCCC(C)C(=O)NCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCNC(=O)C(C)CC)cc1
InChIInChI=1S/C28H50N4O2/c1-9-23(3)27(33)29-17-11-19-31(5,6)21-25-13-15-26(16-14-25)22-32(7,8)20-12-18-30-28(34)24(4)10-2/h13-16,23-24H,9-12,17-22H2,1-8H3/p+2
InChIKeyFOIAVQOADKLMQQ-UHFFFAOYSA-P
MW476.75 g/mol
LogP3.94
Rot. Bonds16

About [4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium

[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium (PubChem CID 121423164) has the molecular formula C28H52N4O2+2 and a molecular weight of 476.75 g/mol. Its IUPAC name is [4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium.

Molecular Properties

Compound Name[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium
PubChem CID121423164
Molecular FormulaC28H52N4O2+2
Molecular Weight476.75 g/mol
Exact Mass476.41
IUPAC Name[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium
SMILESCCC(C)C(=O)NCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCNC(=O)C(C)CC)cc1
InChIInChI=1S/C28H50N4O2/c1-9-23(3)27(33)29-17-11-19-31(5,6)21-25-13-15-26(16-14-25)22-32(7,8)20-12-18-30-28(34)24(4)10-2/h13-16,23-24H,9-12,17-22H2,1-8H3/p+2
InChIKeyFOIAVQOADKLMQQ-UHFFFAOYSA-P
XLogP3.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.75
LogP ≤ 53.94
H-Bond Donors ≤ 52
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'}

Analyze [4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium with MolForge

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Related Compounds

(4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 20764924
dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
CID 156846775
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 173275100
(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium
CID 158146250
4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium
CID 89398810
dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium
CID 89398817
N-[2-(4-aminophenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 119547405
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
CID 87782672

Frequently Asked Questions

What is the IUPAC name of [4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium?
The IUPAC name of [4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium (CID 121423164) is [4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium.
What is the SMILES notation for [4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium?
The canonical SMILES for [4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium is CCC(C)C(=O)NCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCNC(=O)C(C)CC)cc1.
What is the InChIKey of [4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium?
The InChIKey is FOIAVQOADKLMQQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H50N4O2/c1-9-23(3)27(33)29-17-11-19-31(5,6)21-25-13-15-26(16-14-25)22-32(7,8)20-12-18-30-28(34)24(4)10-2/h13-16,23-24H,9-12,17-22H2,1-8H3/p+2.
What are the key properties of [4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium?
[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium has a molecular weight of 476.75 g/mol, XLogP of 3.94, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium is sourced from PubChem (CID 121423164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).