diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium

C17H27N6O4+ — CID 5183296

IUPACdiethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium
SMILESCC[N+](C)(CC)CCCCNc1c([N+](=O)[O-])cc2[nH]c(C)nc2c1[N+](=O)[O-]
InChIInChI=1S/C17H27N6O4/c1-5-23(4,6-2)10-8-7-9-18-16-14(21(24)25)11-13-15(17(16)22(26)27)20-12(3)19-13/h11,18H,5-10H2,1-4H3,(H,19,20)/q+1
InChIKeyNWSIOEPELRAOMG-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.37
Rot. Bonds10

About diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium

diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium (PubChem CID 5183296) has the molecular formula C17H27N6O4+ and a molecular weight of 379.44 g/mol. Its IUPAC name is diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium
PubChem CID5183296
Molecular FormulaC17H27N6O4+
Molecular Weight379.44 g/mol
Exact Mass379.21
IUPAC Namediethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium
SMILESCC[N+](C)(CC)CCCCNc1c([N+](=O)[O-])cc2[nH]c(C)nc2c1[N+](=O)[O-]
InChIInChI=1S/C17H27N6O4/c1-5-23(4,6-2)10-8-7-9-18-16-14(21(24)25)11-13-15(17(16)22(26)27)20-12(3)19-13/h11,18H,5-10H2,1-4H3,(H,19,20)/q+1
InChIKeyNWSIOEPELRAOMG-UHFFFAOYSA-N
XLogP3.37
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium?
The IUPAC name of diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium (CID 5183296) is diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium.
What is the SMILES notation for diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium?
The canonical SMILES for diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium is CC[N+](C)(CC)CCCCNc1c([N+](=O)[O-])cc2[nH]c(C)nc2c1[N+](=O)[O-].
What is the InChIKey of diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium?
The InChIKey is NWSIOEPELRAOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N6O4/c1-5-23(4,6-2)10-8-7-9-18-16-14(21(24)25)11-13-15(17(16)22(26)27)20-12(3)19-13/h11,18H,5-10H2,1-4H3,(H,19,20)/q+1.
What are the key properties of diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium?
diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium has a molecular weight of 379.44 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]butyl]azanium is sourced from PubChem (CID 5183296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).