1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide

C30H59BrN2O — CID 24944739

IUPAC1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide
SMILESC=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C30H59N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)31-25-28-32(3,27-5-2)29-26-31;/h5H,2,4,6-29H2,1,3H3;1H/q+1;/p-1
InChIKeyOHIMGXQHGUUJKN-UHFFFAOYSA-M
MW543.72 g/mol
LogP5.29
Rot. Bonds22

About 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide

1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide (PubChem CID 24944739) has the molecular formula C30H59BrN2O and a molecular weight of 543.72 g/mol. Its IUPAC name is 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide.

Molecular Properties

Compound Name1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide
PubChem CID24944739
Molecular FormulaC30H59BrN2O
Molecular Weight543.72 g/mol
Exact Mass542.38
IUPAC Name1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide
SMILESC=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C30H59N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)31-25-28-32(3,27-5-2)29-26-31;/h5H,2,4,6-29H2,1,3H3;1H/q+1;/p-1
InChIKeyOHIMGXQHGUUJKN-UHFFFAOYSA-M
XLogP5.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 55.29
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide?
The IUPAC name of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide (CID 24944739) is 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide.
What is the SMILES notation for 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide?
The canonical SMILES for 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide is C=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC1.[Br-].
What is the InChIKey of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide?
The InChIKey is OHIMGXQHGUUJKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H59N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)31-25-28-32(3,27-5-2)29-26-31;/h5H,2,4,6-29H2,1,3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide?
1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide has a molecular weight of 543.72 g/mol, XLogP of 5.29, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide is sourced from PubChem (CID 24944739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).