2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane

C29H51ClN10O6 — CID 144516043

IUPAC2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane
SMILESCC.CCC.NCCN1CCCCC1.Nc1cnc(NCCN2CCCCC2)c([N+](=O)[O-])c1.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N5O2.C7H16N2.C5H2ClN3O4.C3H8.C2H6/c13-10-8-11(17(18)19)12(15-9-10)14-4-7-16-5-2-1-3-6-16;8-4-7-9-5-2-1-3-6-9;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-3-2;1-2/h8-9H,1-7,13H2,(H,14,15);1-8H2;1-2H;3H2,1-2H3;1-2H3
InChIKeyXJZRXJHABZATGT-UHFFFAOYSA-N
MW671.24 g/mol
LogP5.89
Rot. Bonds9

About 2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane

2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane (PubChem CID 144516043) has the molecular formula C29H51ClN10O6 and a molecular weight of 671.24 g/mol. Its IUPAC name is 2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane.

Molecular Properties

Compound Name2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane
PubChem CID144516043
Molecular FormulaC29H51ClN10O6
Molecular Weight671.24 g/mol
Exact Mass670.37
IUPAC Name2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane
SMILESCC.CCC.NCCN1CCCCC1.Nc1cnc(NCCN2CCCCC2)c([N+](=O)[O-])c1.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N5O2.C7H16N2.C5H2ClN3O4.C3H8.C2H6/c13-10-8-11(17(18)19)12(15-9-10)14-4-7-16-5-2-1-3-6-16;8-4-7-9-5-2-1-3-6-9;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-3-2;1-2/h8-9H,1-7,13H2,(H,14,15);1-8H2;1-2H;3H2,1-2H3;1-2H3
InChIKeyXJZRXJHABZATGT-UHFFFAOYSA-N
XLogP5.89
TPSA225.75 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.24
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-Chloro-pyridin-2-yl)-(3,5-dinitro-pyridin-2-yl)-amine
CID 3097917
N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-5-nitropyridin-2-amine
CID 44348720
N-(4-chlorophenyl)-3,5-dinitropyridin-2-amine
CID 3097916
3,12-Bis(4-chloro-6-methyl-3-nitro-2-pyridyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane
CID 493202
N-(2-chlorophenyl)-3,5-dinitropyridin-2-amine
CID 2837278
2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
CID 67994932
2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
CID 67994967
2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
CID 67995276
2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
CID 67995277
2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
CID 67995333
2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
CID 67997024
2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
CID 67997262

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane?
The IUPAC name of 2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane (CID 144516043) is 2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane.
What is the SMILES notation for 2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane?
The canonical SMILES for 2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane is CC.CCC.NCCN1CCCCC1.Nc1cnc(NCCN2CCCCC2)c([N+](=O)[O-])c1.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane?
The InChIKey is XJZRXJHABZATGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2.C7H16N2.C5H2ClN3O4.C3H8.C2H6/c13-10-8-11(17(18)19)12(15-9-10)14-4-7-16-5-2-1-3-6-16;8-4-7-9-5-2-1-3-6-9;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-3-2;1-2/h8-9H,1-7,13H2,(H,14,15);1-8H2;1-2H;3H2,1-2H3;1-2H3.
What are the key properties of 2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane?
2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane has a molecular weight of 671.24 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane is sourced from PubChem (CID 144516043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).