sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium

C9H17N4NaO4 — CID 135425322

IUPACsodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium
SMILESCCCCOC(=O)N1CCN(/[N+]([O-])=N/[O-])CC1.[Na+]
InChIInChI=1S/C9H18N4O4.Na/c1-2-3-8-17-9(14)11-4-6-12(7-5-11)13(16)10-15;/h15H,2-8H2,1H3;/q;+1/p-1/b13-10-;
InChIKeyVSEGJZRPAYAIER-ALUHPYBCSA-M
MW268.25 g/mol
LogP-2.08
Rot. Bonds4

About sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium

sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium (PubChem CID 135425322) has the molecular formula C9H17N4NaO4 and a molecular weight of 268.25 g/mol. Its IUPAC name is sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium.

Molecular Properties

Compound Namesodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium
PubChem CID135425322
Molecular FormulaC9H17N4NaO4
Molecular Weight268.25 g/mol
Exact Mass268.11
IUPAC Namesodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium
SMILESCCCCOC(=O)N1CCN(/[N+]([O-])=N/[O-])CC1.[Na+]
InChIInChI=1S/C9H18N4O4.Na/c1-2-3-8-17-9(14)11-4-6-12(7-5-11)13(16)10-15;/h15H,2-8H2,1H3;/q;+1/p-1/b13-10-;
InChIKeyVSEGJZRPAYAIER-ALUHPYBCSA-M
XLogP-2.08
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl aziridine-1-carboxylate
CID 12641
(Z)-(4-ethoxycarbonylpiperazin-1-yl)-methoxyimino-oxidoazanium
CID 10847158
butyl 4-(2-methoxyacetyl)piperazine-1-carboxylate
CID 108569961
butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate
CID 11615958
(Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium
CID 135411252
butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate
CID 66713226
butyl 4-(2-oxoethyl)piperazine-1-carboxylate
CID 142734941
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
butyl 4-(morpholine-4-carbonyl)piperazine-1-carboxylate
CID 67764639
butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate
CID 66713008
butyl 4-(2-aminobutanoyl)piperazine-1-carboxylate
CID 66713009
(Z)-ethenoxyimino-(4-ethoxycarbonylpiperazin-1-yl)-oxidoazanium
CID 10847871

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium?
The IUPAC name of sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium (CID 135425322) is sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium.
What is the SMILES notation for sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium?
The canonical SMILES for sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium is CCCCOC(=O)N1CCN(/[N+]([O-])=N/[O-])CC1.[Na+].
What is the InChIKey of sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium?
The InChIKey is VSEGJZRPAYAIER-ALUHPYBCSA-M. The full InChI is InChI=1S/C9H18N4O4.Na/c1-2-3-8-17-9(14)11-4-6-12(7-5-11)13(16)10-15;/h15H,2-8H2,1H3;/q;+1/p-1/b13-10-;.
What are the key properties of sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium?
sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium has a molecular weight of 268.25 g/mol, XLogP of -2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium is sourced from PubChem (CID 135425322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).