butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium

C32H55N2O+ — CID 90916777

IUPACbutan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium
SMILESC=CCCC[N+](CCCC=C)(CCCC=C)CCNC(=O)C(C)CC.CCC(C)c1ccccc1
InChIInChI=1S/C22H40N2O.C10H14/c1-6-10-13-17-24(18-14-11-7-2,19-15-12-8-3)20-16-23-22(25)21(5)9-4;1-3-9(2)10-7-5-4-6-8-10/h6-8,21H,1-3,9-20H2,4-5H3;4-9H,3H2,1-2H3/p+1
InChIKeyCCPQNSGYPKSQEI-UHFFFAOYSA-O
MW483.81 g/mol
LogP8.06
Rot. Bonds19

About butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium

butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium (PubChem CID 90916777) has the molecular formula C32H55N2O+ and a molecular weight of 483.81 g/mol. Its IUPAC name is butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium.

Molecular Properties

Compound Namebutan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium
PubChem CID90916777
Molecular FormulaC32H55N2O+
Molecular Weight483.81 g/mol
Exact Mass483.43
IUPAC Namebutan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium
SMILESC=CCCC[N+](CCCC=C)(CCCC=C)CCNC(=O)C(C)CC.CCC(C)c1ccccc1
InChIInChI=1S/C22H40N2O.C10H14/c1-6-10-13-17-24(18-14-11-7-2,19-15-12-8-3)20-16-23-22(25)21(5)9-4;1-3-9(2)10-7-5-4-6-8-10/h6-8,21H,1-3,9-20H2,4-5H3;4-9H,3H2,1-2H3/p+1
InChIKeyCCPQNSGYPKSQEI-UHFFFAOYSA-O
XLogP8.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.81
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride
CID 160895710
N-but-3-enyl-3-methyl-2-phenylpentanamide
CID 113466088
butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide
CID 91095688
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
undec-10-en-2-ylbenzene
CID 140694797
tridec-12-en-2-ylbenzene
CID 140694820
butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene
CID 143604805
dec-9-enyl N-(1-phenylethyl)carbamate
CID 596192
2-(3-phenylbutylamino)-N-prop-2-enylpropanamide
CID 62404774
1-butyl-3-(3-phenylbutyl)urea
CID 115600283
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
CID 169424823

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium?
The IUPAC name of butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium (CID 90916777) is butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium.
What is the SMILES notation for butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium?
The canonical SMILES for butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium is C=CCCC[N+](CCCC=C)(CCCC=C)CCNC(=O)C(C)CC.CCC(C)c1ccccc1.
What is the InChIKey of butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium?
The InChIKey is CCPQNSGYPKSQEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H40N2O.C10H14/c1-6-10-13-17-24(18-14-11-7-2,19-15-12-8-3)20-16-23-22(25)21(5)9-4;1-3-9(2)10-7-5-4-6-8-10/h6-8,21H,1-3,9-20H2,4-5H3;4-9H,3H2,1-2H3/p+1.
What are the key properties of butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium?
butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium has a molecular weight of 483.81 g/mol, XLogP of 8.06, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium is sourced from PubChem (CID 90916777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).