4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride

C46H45Cl2N15O6 — CID 158553650

IUPAC4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride
SMILESC.Cl.ClCc1ccncc1.Nc1cccc([N+](=O)[O-])c1N.Nc1cccc2c1ncn2Cc1ccncc1.O=[N+]([O-])c1cccc2[nH]cnc12.O=[N+]([O-])c1cccc2c1ncn2Cc1ccncc1
InChIInChI=1S/C13H10N4O2.C13H12N4.C7H5N3O2.C6H6ClN.C6H7N3O2.CH4.ClH/c18-17(19)12-3-1-2-11-13(12)15-9-16(11)8-10-4-6-14-7-5-10;14-11-2-1-3-12-13(11)16-9-17(12)8-10-4-6-15-7-5-10;11-10(12)6-3-1-2-5-7(6)9-4-8-5;7-5-6-1-3-8-4-2-6;7-4-2-1-3-5(6(4)8)9(10)11;;/h1-7,9H,8H2;1-7,9H,8,14H2;1-4H,(H,8,9);1-4H,5H2;1-3H,7-8H2;1H4;1H
InChIKeyZPWNGNPUKUVJBZ-UHFFFAOYSA-N
MW974.87 g/mol
LogP9.56
Rot. Bonds8

About 4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride

4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride (PubChem CID 158553650) has the molecular formula C46H45Cl2N15O6 and a molecular weight of 974.87 g/mol. Its IUPAC name is 4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride
PubChem CID158553650
Molecular FormulaC46H45Cl2N15O6
Molecular Weight974.87 g/mol
Exact Mass973.31
IUPAC Name4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride
SMILESC.Cl.ClCc1ccncc1.Nc1cccc([N+](=O)[O-])c1N.Nc1cccc2c1ncn2Cc1ccncc1.O=[N+]([O-])c1cccc2[nH]cnc12.O=[N+]([O-])c1cccc2c1ncn2Cc1ccncc1
InChIInChI=1S/C13H10N4O2.C13H12N4.C7H5N3O2.C6H6ClN.C6H7N3O2.CH4.ClH/c18-17(19)12-3-1-2-11-13(12)15-9-16(11)8-10-4-6-14-7-5-10;14-11-2-1-3-12-13(11)16-9-17(12)8-10-4-6-15-7-5-10;11-10(12)6-3-1-2-5-7(6)9-4-8-5;7-5-6-1-3-8-4-2-6;7-4-2-1-3-5(6(4)8)9(10)11;;/h1-7,9H,8H2;1-7,9H,8,14H2;1-4H,(H,8,9);1-4H,5H2;1-3H,7-8H2;1H4;1H
InChIKeyZPWNGNPUKUVJBZ-UHFFFAOYSA-N
XLogP9.56
TPSA310.47 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.87
LogP ≤ 59.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride?
The IUPAC name of 4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride (CID 158553650) is 4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride?
The canonical SMILES for 4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride is C.Cl.ClCc1ccncc1.Nc1cccc([N+](=O)[O-])c1N.Nc1cccc2c1ncn2Cc1ccncc1.O=[N+]([O-])c1cccc2[nH]cnc12.O=[N+]([O-])c1cccc2c1ncn2Cc1ccncc1.
What is the InChIKey of 4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride?
The InChIKey is ZPWNGNPUKUVJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2.C13H12N4.C7H5N3O2.C6H6ClN.C6H7N3O2.CH4.ClH/c18-17(19)12-3-1-2-11-13(12)15-9-16(11)8-10-4-6-14-7-5-10;14-11-2-1-3-12-13(11)16-9-17(12)8-10-4-6-15-7-5-10;11-10(12)6-3-1-2-5-7(6)9-4-8-5;7-5-6-1-3-8-4-2-6;7-4-2-1-3-5(6(4)8)9(10)11;;/h1-7,9H,8H2;1-7,9H,8,14H2;1-4H,(H,8,9);1-4H,5H2;1-3H,7-8H2;1H4;1H.
What are the key properties of 4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride?
4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride has a molecular weight of 974.87 g/mol, XLogP of 9.56, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)pyridine;methane;3-nitrobenzene-1,2-diamine;4-nitro-1H-benzimidazole;4-nitro-1-(pyridin-4-ylmethyl)benzimidazole;1-(pyridin-4-ylmethyl)benzimidazol-4-amine;hydrochloride is sourced from PubChem (CID 158553650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).