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

C24H47BrN2O — CID 24945822

IUPAC1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
SMILESC=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C24H47N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)25-19-22-26(3,21-5-2)23-20-25;/h5H,2,4,6-23H2,1,3H3;1H/q+1;/p-1
InChIKeyDHERAUJHXZQAMA-UHFFFAOYSA-M
MW459.56 g/mol
LogP2.95
Rot. Bonds16

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

1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide (PubChem CID 24945822) has the molecular formula C24H47BrN2O and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide.

Molecular Properties

Compound Name1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
PubChem CID24945822
Molecular FormulaC24H47BrN2O
Molecular Weight459.56 g/mol
Exact Mass458.29
IUPAC Name1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
SMILESC=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C24H47N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)25-19-22-26(3,21-5-2)23-20-25;/h5H,2,4,6-23H2,1,3H3;1H/q+1;/p-1
InChIKeyDHERAUJHXZQAMA-UHFFFAOYSA-M
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.95
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)hexadecan-1-one bromide?
The IUPAC name of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide (CID 24945822) is 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide.
What is the SMILES notation for 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
The canonical SMILES for 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide is C=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCC)CC1.[Br-].
What is the InChIKey of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
The InChIKey is DHERAUJHXZQAMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H47N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)25-19-22-26(3,21-5-2)23-20-25;/h5H,2,4,6-23H2,1,3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide has a molecular weight of 459.56 g/mol, XLogP of 2.95, 16 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)hexadecan-1-one bromide is sourced from PubChem (CID 24945822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).