dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride

C18H18ClN7O4 — CID 12678842

IUPACdimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride
SMILESC[N+](C)(Cn1ncc2cc([N+](=O)[O-])ccc21)Cn1ncc2cc([N+](=O)[O-])ccc21.[Cl-]
InChIInChI=1S/C18H18N7O4.ClH/c1-25(2,11-21-17-5-3-15(23(26)27)7-13(17)9-19-21)12-22-18-6-4-16(24(28)29)8-14(18)10-20-22;/h3-10H,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyGKYSDYJKVACGJH-UHFFFAOYSA-M
MW431.84 g/mol
LogP-0.10
Rot. Bonds6

About dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride

dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride (PubChem CID 12678842) has the molecular formula C18H18ClN7O4 and a molecular weight of 431.84 g/mol. Its IUPAC name is dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride
PubChem CID12678842
Molecular FormulaC18H18ClN7O4
Molecular Weight431.84 g/mol
Exact Mass431.11
IUPAC Namedimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride
SMILESC[N+](C)(Cn1ncc2cc([N+](=O)[O-])ccc21)Cn1ncc2cc([N+](=O)[O-])ccc21.[Cl-]
InChIInChI=1S/C18H18N7O4.ClH/c1-25(2,11-21-17-5-3-15(23(26)27)7-13(17)9-19-21)12-22-18-6-4-16(24(28)29)8-14(18)10-20-22;/h3-10H,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyGKYSDYJKVACGJH-UHFFFAOYSA-M
XLogP-0.10
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride?
The IUPAC name of dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride (CID 12678842) is dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride.
What is the SMILES notation for dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride?
The canonical SMILES for dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride is C[N+](C)(Cn1ncc2cc([N+](=O)[O-])ccc21)Cn1ncc2cc([N+](=O)[O-])ccc21.[Cl-].
What is the InChIKey of dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride?
The InChIKey is GKYSDYJKVACGJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N7O4.ClH/c1-25(2,11-21-17-5-3-15(23(26)27)7-13(17)9-19-21)12-22-18-6-4-16(24(28)29)8-14(18)10-20-22;/h3-10H,11-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride?
dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride has a molecular weight of 431.84 g/mol, XLogP of -0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[(5-nitroindazol-1-yl)methyl]azanium chloride is sourced from PubChem (CID 12678842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).