(Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine

C26H35N10O4+ — CID 158466540

IUPAC(Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine
SMILESCN(C)/[N+](=C/[N+](=O)[O-])N(C)Cc1cccnc1.CN(Cc1cccnc1)C(=C[N+](=O)[O-])N(C)Cc1cccnc1
InChIInChI=1S/C16H19N5O2.C10H16N5O2/c1-19(11-14-5-3-7-17-9-14)16(13-21(22)23)20(2)12-15-6-4-8-18-10-15;1-12(2)14(9-15(16)17)13(3)8-10-5-4-6-11-7-10/h3-10,13H,11-12H2,1-2H3;4-7,9H,8H2,1-3H3/q;+1/b;14-9-
InChIKeyHSBCBMRBGGVSAA-FUFZTOQCSA-N
MW551.63 g/mol
LogP2.34
Rot. Bonds12

About (Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine

(Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine (PubChem CID 158466540) has the molecular formula C26H35N10O4+ and a molecular weight of 551.63 g/mol. Its IUPAC name is (Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine
PubChem CID158466540
Molecular FormulaC26H35N10O4+
Molecular Weight551.63 g/mol
Exact Mass551.28
IUPAC Name(Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine
SMILESCN(C)/[N+](=C/[N+](=O)[O-])N(C)Cc1cccnc1.CN(Cc1cccnc1)C(=C[N+](=O)[O-])N(C)Cc1cccnc1
InChIInChI=1S/C16H19N5O2.C10H16N5O2/c1-19(11-14-5-3-7-17-9-14)16(13-21(22)23)20(2)12-15-6-4-8-18-10-15;1-12(2)14(9-15(16)17)13(3)8-10-5-4-6-11-7-10/h3-10,13H,11-12H2,1-2H3;4-7,9H,8H2,1-3H3/q;+1/b;14-9-
InChIKeyHSBCBMRBGGVSAA-FUFZTOQCSA-N
XLogP2.34
TPSA140.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine with MolForge

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Related Compounds

(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine
CID 67930851
(E)-1-N,1-N'-dimethyl-2-nitro-1-N'-(2-pyridin-3-ylethyl)ethene-1,1-diamine
CID 70158207
1-N'-methoxy-1-N-methyl-2-nitro-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 59896622
N'-(dimethylamino)-N-methyl-2-nitro-N-(pyridin-3-ylmethyl)ethanimidamide
CID 54141821
ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine
CID 91227633
N-methyl-2-(methylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 43563676
(Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 67930871
5-fluoro-N-methyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 60876600
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
1-N'-methyl-2-nitro-1-N'-pyridin-3-ylethene-1,1-diamine
CID 174278087
1,1-dimethyl-2-(pyridin-3-ylmethyl)hydrazine;1-nitroethene
CID 70383096

Frequently Asked Questions

What is the IUPAC name of (Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine?
The IUPAC name of (Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine (CID 158466540) is (Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine.
What is the SMILES notation for (Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine?
The canonical SMILES for (Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine is CN(C)/[N+](=C/[N+](=O)[O-])N(C)Cc1cccnc1.CN(Cc1cccnc1)C(=C[N+](=O)[O-])N(C)Cc1cccnc1.
What is the InChIKey of (Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine?
The InChIKey is HSBCBMRBGGVSAA-FUFZTOQCSA-N. The full InChI is InChI=1S/C16H19N5O2.C10H16N5O2/c1-19(11-14-5-3-7-17-9-14)16(13-21(22)23)20(2)12-15-6-4-8-18-10-15;1-12(2)14(9-15(16)17)13(3)8-10-5-4-6-11-7-10/h3-10,13H,11-12H2,1-2H3;4-7,9H,8H2,1-3H3/q;+1/b;14-9-.
What are the key properties of (Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine?
(Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine has a molecular weight of 551.63 g/mol, XLogP of 2.34, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine is sourced from PubChem (CID 158466540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).