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

C24H32N6O5 — CID 155511035

IUPACN-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine
SMILESCN1CC(Cc2ccc(N(C)C)cc2[N+](=O)[O-])C(=NO)C(Cc2ccc(N(C)C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H32N6O5/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/h6-9,12-13,18-19,31H,10-11,14-15H2,1-5H3
InChIKeyBSGVXFRHQICKLQ-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.43
Rot. Bonds8

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

N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine (PubChem CID 155511035) has the molecular formula C24H32N6O5 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine
PubChem CID155511035
Molecular FormulaC24H32N6O5
Molecular Weight484.56 g/mol
Exact Mass484.24
IUPAC NameN-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine
SMILESCN1CC(Cc2ccc(N(C)C)cc2[N+](=O)[O-])C(=NO)C(Cc2ccc(N(C)C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H32N6O5/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/h6-9,12-13,18-19,31H,10-11,14-15H2,1-5H3
InChIKeyBSGVXFRHQICKLQ-UHFFFAOYSA-N
XLogP3.43
TPSA128.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3E,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-ylidene]hydroxylamine
CID 155538286
4-(o-Tolyl)-1-(p-nitrobenzyl)piperazine
CID 791403
N,N-Dimethyl-2',4'-dinitro-4-stilbenamine
CID 5702890
4,4'-Methylenebis(N,N-dimethyl-3-nitroaniline)
CID 288105
N-[3-methyl-2,6-bis(4-nitrophenyl)piperidin-4-ylidene]hydroxylamine
CID 5724695
Toluene, 2-(4-dimethylaminobenzylidenamino)-4-nitro-
CID 624926
2-[(2,4-Dinitrophenyl)methylene]-1-ethyl-1,2-dihydroquinoline
CID 108549
Acridine, 10-oxide, dihydrochloride
CID 54604559
N-[4-(diethylamino)benzylidene]-2-methyl-3-nitroaniline
CID 774544
Cambridge id 5415760
CID 782152
Cambridge id 5419973
CID 782343
CID 2818354
CID 2818354

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine (CID 155511035) is N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine is CN1CC(Cc2ccc(N(C)C)cc2[N+](=O)[O-])C(=NO)C(Cc2ccc(N(C)C)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is BSGVXFRHQICKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5/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/h6-9,12-13,18-19,31H,10-11,14-15H2,1-5H3.
What are the key properties of N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine?
N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 484.56 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 155511035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).