N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine

C24H28N6O5 — CID 155538286

IUPACN-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine
SMILESCN1C/C(=C\c2ccc(N(C)C)cc2[N+](=O)[O-])C(=NO)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H28N6O5/c1-26(2)20-8-6-16(22(12-20)29(32)33)10-18-14-28(5)15-19(24(18)25-31)11-17-7-9-21(27(3)4)13-23(17)30(34)35/h6-13,31H,14-15H2,1-5H3/b18-10+,19-11+
InChIKeyLPKJAZGHOVEIFM-XOBNHNQQSA-N
MW480.53 g/mol
LogP3.88
Rot. Bonds6

About N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine

N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine (PubChem CID 155538286) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine
PubChem CID155538286
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC NameN-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine
SMILESCN1C/C(=C\c2ccc(N(C)C)cc2[N+](=O)[O-])C(=NO)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H28N6O5/c1-26(2)20-8-6-16(22(12-20)29(32)33)10-18-14-28(5)15-19(24(18)25-31)11-17-7-9-21(27(3)4)13-23(17)30(34)35/h6-13,31H,14-15H2,1-5H3/b18-10+,19-11+
InChIKeyLPKJAZGHOVEIFM-XOBNHNQQSA-N
XLogP3.88
TPSA128.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(2-Nitrophenyl)-N-(4-phenylpiperazin-1-YL)methanimine
CID 5402580
1-(4-Nitrophenyl)-4-(4-nitrophenethyl)piperazine
CID 21278908
1-[2-(4-Nitrophenyl)ethyl]-4-phenylpiperazine
CID 44328165
4-(4-methylphenyl)-N-(2-nitrobenzylidene)-1-piperazinamine
CID 5727534
1-(4-Nitrobenzyl)-4-phenylpiperazine
CID 259488
4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline
CID 3774420
(3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one
CID 90645119
N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine
CID 155511035
(e)-N-(4-nitrobenzylidene)-1-benzylpiperidin-4-amine
CID 155521756
1-(4-Nitro-benzyl)-4-(4-nitro-phenyl)-piperazine
CID 2838498
4-(o-Tolyl)-1-(p-nitrobenzyl)piperazine
CID 791403
N,N-Dimethyl-2',4'-dinitro-4-stilbenamine
CID 5702890

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine (CID 155538286) is N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine is CN1C/C(=C\c2ccc(N(C)C)cc2[N+](=O)[O-])C(=NO)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is LPKJAZGHOVEIFM-XOBNHNQQSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-26(2)20-8-6-16(22(12-20)29(32)33)10-18-14-28(5)15-19(24(18)25-31)11-17-7-9-21(27(3)4)13-23(17)30(34)35/h6-13,31H,14-15H2,1-5H3/b18-10+,19-11+.
What are the key properties of N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine?
N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 480.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 155538286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).