hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium

C33H59N2O+ — CID 88716465

IUPAChexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium
SMILESC=C(C)C(=O)NCCCC(C)(c1ccccc1)[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C33H58N2O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-35(5,6)33(4,31-25-21-20-22-26-31)27-24-28-34-32(36)30(2)3/h20-22,25-26H,2,7-19,23-24,27-29H2,1,3-6H3/p+1
InChIKeyYTZNQHRZNDLIEQ-UHFFFAOYSA-O
MW499.85 g/mol
LogP8.93
Rot. Bonds22

About hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium

hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium (PubChem CID 88716465) has the molecular formula C33H59N2O+ and a molecular weight of 499.85 g/mol. Its IUPAC name is hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium
PubChem CID88716465
Molecular FormulaC33H59N2O+
Molecular Weight499.85 g/mol
Exact Mass499.46
IUPAC Namehexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium
SMILESC=C(C)C(=O)NCCCC(C)(c1ccccc1)[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C33H58N2O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-35(5,6)33(4,31-25-21-20-22-26-31)27-24-28-34-32(36)30(2)3/h20-22,25-26H,2,7-19,23-24,27-29H2,1,3-6H3/p+1
InChIKeyYTZNQHRZNDLIEQ-UHFFFAOYSA-O
XLogP8.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.85
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
N-dodecyl-2-methylprop-2-enamide;styrene
CID 174861897
N-icosyl-2-methylprop-2-enamide
CID 22336363
2,2,2-trifluoro-N-(4-methyl-6-methylidene-4-phenyldodecyl)acetamide
CID 162407872
hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium
CID 151761205
dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 139629172
benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 155773846
2-methyl-N-[2-(N-phenylanilino)ethyl]prop-2-enamide
CID 68579167
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
N-[3-(1-hexylbenzimidazol-2-yl)propyl]-2-methylprop-2-enamide
CID 16986870

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium?
The IUPAC name of hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium (CID 88716465) is hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium.
What is the SMILES notation for hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium?
The canonical SMILES for hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium is C=C(C)C(=O)NCCCC(C)(c1ccccc1)[N+](C)(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium?
The InChIKey is YTZNQHRZNDLIEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H58N2O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-35(5,6)33(4,31-25-21-20-22-26-31)27-24-28-34-32(36)30(2)3/h20-22,25-26H,2,7-19,23-24,27-29H2,1,3-6H3/p+1.
What are the key properties of hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium?
hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium has a molecular weight of 499.85 g/mol, XLogP of 8.93, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium is sourced from PubChem (CID 88716465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).