trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide

C19H30INO — CID 44655272

IUPACtrimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide
SMILESCCCCCC(C[N+](C)(C)C)C(=O)/C=C/c1ccccc1.[I-]
InChIInChI=1S/C19H30NO.HI/c1-5-6-8-13-18(16-20(2,3)4)19(21)15-14-17-11-9-7-10-12-17;/h7,9-12,14-15,18H,5-6,8,13,16H2,1-4H3;1H/q+1;/p-1/b15-14+;
InChIKeyDIVHWQLDWZPWRL-WPDLWGESSA-M
MW415.36 g/mol
LogP1.18
Rot. Bonds9

About trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide

trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide (PubChem CID 44655272) has the molecular formula C19H30INO and a molecular weight of 415.36 g/mol. Its IUPAC name is trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide
PubChem CID44655272
Molecular FormulaC19H30INO
Molecular Weight415.36 g/mol
Exact Mass415.14
IUPAC Nametrimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide
SMILESCCCCCC(C[N+](C)(C)C)C(=O)/C=C/c1ccccc1.[I-]
InChIInChI=1S/C19H30NO.HI/c1-5-6-8-13-18(16-20(2,3)4)19(21)15-14-17-11-9-7-10-12-17;/h7,9-12,14-15,18H,5-6,8,13,16H2,1-4H3;1H/q+1;/p-1/b15-14+;
InChIKeyDIVHWQLDWZPWRL-WPDLWGESSA-M
XLogP1.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

(E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride
CID 6440190
(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride
CID 6515068
(E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide
CID 54604563
(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
CID 100976642
4-(aminomethyl)-1-phenylhex-1-en-3-one
CID 174415908
5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-1-phenylpent-1-en-3-one
CID 175806299
1-phenylundec-1-en-3-one
CID 3805572
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
octan-3-yl 3-phenylprop-2-eneperoxoate
CID 175064819
(E)-5-hydroxy-1-phenylnon-1-en-3-one
CID 11264760
2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid
CID 146374482
2-pentyl-1-phenylheptan-1-one
CID 67882345

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide?
The IUPAC name of trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide (CID 44655272) is trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide is CCCCCC(C[N+](C)(C)C)C(=O)/C=C/c1ccccc1.[I-].
What is the InChIKey of trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide?
The InChIKey is DIVHWQLDWZPWRL-WPDLWGESSA-M. The full InChI is InChI=1S/C19H30NO.HI/c1-5-6-8-13-18(16-20(2,3)4)19(21)15-14-17-11-9-7-10-12-17;/h7,9-12,14-15,18H,5-6,8,13,16H2,1-4H3;1H/q+1;/p-1/b15-14+;.
What are the key properties of trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide?
trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide has a molecular weight of 415.36 g/mol, XLogP of 1.18, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide is sourced from PubChem (CID 44655272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).