N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine

C13H19N3O2 — CID 155558684

IUPACN-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine
SMILESCCCCNc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-]
InChIInChI=1S/C13H19N3O2/c1-4-5-8-14-10-6-7-11-12(9-10)16(18)13(2,3)15(11)17/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeySSVMBHWTABXFRO-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.63
Rot. Bonds4

About N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine

N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine (PubChem CID 155558684) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine.

Molecular Properties

Compound NameN-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine
PubChem CID155558684
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine
SMILESCCCCNc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-]
InChIInChI=1S/C13H19N3O2/c1-4-5-8-14-10-6-7-11-12(9-10)16(18)13(2,3)15(11)17/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeySSVMBHWTABXFRO-UHFFFAOYSA-N
XLogP0.63
TPSA64.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine?
The IUPAC name of N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine (CID 155558684) is N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine.
What is the SMILES notation for N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine?
The canonical SMILES for N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine is CCCCNc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-].
What is the InChIKey of N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine?
The InChIKey is SSVMBHWTABXFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-4-5-8-14-10-6-7-11-12(9-10)16(18)13(2,3)15(11)17/h6-7,9,14H,4-5,8H2,1-3H3.
What are the key properties of N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine?
N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine has a molecular weight of 249.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-amine is sourced from PubChem (CID 155558684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).