ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide

C18H33BrN2O2 — CID 3066313

IUPACethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide
SMILESC#CC[N+]1(CCCCCCCC)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C18H33N2O2.BrH/c1-4-7-8-9-10-11-15-20(14-5-2)16-12-19(13-17-20)18(21)22-6-3;/h2H,4,6-17H2,1,3H3;1H/q+1;/p-1
InChIKeyJPEUNBKDFMBSCG-UHFFFAOYSA-M
MW389.38 g/mol
LogP0.27
Rot. Bonds9

About ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide

ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide (PubChem CID 3066313) has the molecular formula C18H33BrN2O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide
PubChem CID3066313
Molecular FormulaC18H33BrN2O2
Molecular Weight389.38 g/mol
Exact Mass388.17
IUPAC Nameethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide
SMILESC#CC[N+]1(CCCCCCCC)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C18H33N2O2.BrH/c1-4-7-8-9-10-11-15-20(14-5-2)16-12-19(13-17-20)18(21)22-6-3;/h2H,4,6-17H2,1,3H3;1H/q+1;/p-1
InChIKeyJPEUNBKDFMBSCG-UHFFFAOYSA-M
XLogP0.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
The IUPAC name of ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide (CID 3066313) is ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide.
What is the SMILES notation for ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
The canonical SMILES for ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide is C#CC[N+]1(CCCCCCCC)CCN(C(=O)OCC)CC1.[Br-].
What is the InChIKey of ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
The InChIKey is JPEUNBKDFMBSCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33N2O2.BrH/c1-4-7-8-9-10-11-15-20(14-5-2)16-12-19(13-17-20)18(21)22-6-3;/h2H,4,6-17H2,1,3H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide has a molecular weight of 389.38 g/mol, XLogP of 0.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide is sourced from PubChem (CID 3066313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).