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

C11H19BrN2O2 — CID 3065818

IUPACethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide
SMILESC#CC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C11H19N2O2.BrH/c1-4-8-13(3)9-6-12(7-10-13)11(14)15-5-2;/h1H,5-10H2,2-3H3;1H/q+1;/p-1
InChIKeyLTTSQCQYOCGJOW-UHFFFAOYSA-M
MW291.19 g/mol
LogP-2.46
Rot. Bonds2

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

ethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide (PubChem CID 3065818) has the molecular formula C11H19BrN2O2 and a molecular weight of 291.19 g/mol. Its IUPAC name is ethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide
PubChem CID3065818
Molecular FormulaC11H19BrN2O2
Molecular Weight291.19 g/mol
Exact Mass290.06
IUPAC Nameethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide
SMILESC#CC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C11H19N2O2.BrH/c1-4-8-13(3)9-6-12(7-10-13)11(14)15-5-2;/h1H,5-10H2,2-3H3;1H/q+1;/p-1
InChIKeyLTTSQCQYOCGJOW-UHFFFAOYSA-M
XLogP-2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 5-2.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
The IUPAC name of ethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide (CID 3065818) is ethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide.
What is the SMILES notation for ethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
The canonical SMILES for ethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide is C#CC[N+]1(C)CCN(C(=O)OCC)CC1.[Br-].
What is the InChIKey of ethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
The InChIKey is LTTSQCQYOCGJOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2O2.BrH/c1-4-8-13(3)9-6-12(7-10-13)11(14)15-5-2;/h1H,5-10H2,2-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide?
ethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide has a molecular weight of 291.19 g/mol, XLogP of -2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate bromide is sourced from PubChem (CID 3065818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).