5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C30H45Br2N6O5+ — CID 158430063

IUPAC5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=Cc1ccc(Br)c[nH+]1
InChIInChI=1S/C15H22BrN3O2.C9H18N2O2.C6H4BrNO/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-1-2-6(4-9)8-3-5/h4-5,10H,6-9,11H2,1-3H3;10H,4-7H2,1-3H3;1-4H/p+1
InChIKeySRZHHCJHIWHREX-UHFFFAOYSA-O
MW729.54 g/mol
LogP4.80
Rot. Bonds3

About 5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 158430063) has the molecular formula C30H45Br2N6O5+ and a molecular weight of 729.54 g/mol. Its IUPAC name is 5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID158430063
Molecular FormulaC30H45Br2N6O5+
Molecular Weight729.54 g/mol
Exact Mass727.18
IUPAC Name5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=Cc1ccc(Br)c[nH+]1
InChIInChI=1S/C15H22BrN3O2.C9H18N2O2.C6H4BrNO/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-1-2-6(4-9)8-3-5/h4-5,10H,6-9,11H2,1-3H3;10H,4-7H2,1-3H3;1-4H/p+1
InChIKeySRZHHCJHIWHREX-UHFFFAOYSA-O
XLogP4.80
TPSA118.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 159641063
tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 139383081
tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde
CID 161386407
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane
CID 115741251
2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
CID 158128069
tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906366
4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of 5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 158430063) is 5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for 5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for 5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=Cc1ccc(Br)c[nH+]1.
What is the InChIKey of 5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is SRZHHCJHIWHREX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22BrN3O2.C9H18N2O2.C6H4BrNO/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-1-2-6(4-9)8-3-5/h4-5,10H,6-9,11H2,1-3H3;10H,4-7H2,1-3H3;1-4H/p+1.
What are the key properties of 5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 729.54 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 158430063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).