(Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium

C17H25N9O10 — CID 25147750

IUPAC(Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCCCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N9O10/c1-4-5-10-34-17(27)21-6-8-22(9-7-21)26(33)19-36-16-12-15(35-18-25(32)20(2)3)13(23(28)29)11-14(16)24(30)31/h11-12H,4-10H2,1-3H3/b25-18-,26-19-
InChIKeyRCUXRRAEWDAYHE-HSLKWFPPSA-N
MW515.44 g/mol
LogP1.96
Rot. Bonds11

About (Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium

(Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 25147750) has the molecular formula C17H25N9O10 and a molecular weight of 515.44 g/mol. Its IUPAC name is (Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
PubChem CID25147750
Molecular FormulaC17H25N9O10
Molecular Weight515.44 g/mol
Exact Mass515.17
IUPAC Name(Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCCCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N9O10/c1-4-5-10-34-17(27)21-6-8-22(9-7-21)26(33)19-36-16-12-15(35-18-25(32)20(2)3)13(23(28)29)11-14(16)24(30)31/h11-12H,4-10H2,1-3H3/b25-18-,26-19-
InChIKeyRCUXRRAEWDAYHE-HSLKWFPPSA-N
XLogP1.96
TPSA217.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The IUPAC name of (Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 25147750) is (Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.
What is the SMILES notation for (Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The canonical SMILES for (Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is CCCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of (Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The InChIKey is RCUXRRAEWDAYHE-HSLKWFPPSA-N. The full InChI is InChI=1S/C17H25N9O10/c1-4-5-10-34-17(27)21-6-8-22(9-7-21)26(33)19-36-16-12-15(35-18-25(32)20(2)3)13(23(28)29)11-14(16)24(30)31/h11-12H,4-10H2,1-3H3/b25-18-,26-19-.
What are the key properties of (Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
(Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium has a molecular weight of 515.44 g/mol, XLogP of 1.96, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 25147750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).