N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine

C9H20N3+ — CID 135009481

IUPACN-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine
SMILESCCCCNC1=[N+](C)CCN1C
InChIInChI=1S/C9H19N3/c1-4-5-6-10-9-11(2)7-8-12(9)3/h4-8H2,1-3H3/p+1
InChIKeyJVXLKVFHOQMSIP-UHFFFAOYSA-O
MW170.28 g/mol
LogP0.32
Rot. Bonds3

About N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine

N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine (PubChem CID 135009481) has the molecular formula C9H20N3+ and a molecular weight of 170.28 g/mol. Its IUPAC name is N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine.

Molecular Properties

Compound NameN-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine
PubChem CID135009481
Molecular FormulaC9H20N3+
Molecular Weight170.28 g/mol
Exact Mass170.17
IUPAC NameN-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine
SMILESCCCCNC1=[N+](C)CCN1C
InChIInChI=1S/C9H19N3/c1-4-5-6-10-9-11(2)7-8-12(9)3/h4-8H2,1-3H3/p+1
InChIKeyJVXLKVFHOQMSIP-UHFFFAOYSA-O
XLogP0.32
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine?
The IUPAC name of N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine (CID 135009481) is N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine.
What is the SMILES notation for N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine?
The canonical SMILES for N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine is CCCCNC1=[N+](C)CCN1C.
What is the InChIKey of N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine?
The InChIKey is JVXLKVFHOQMSIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19N3/c1-4-5-6-10-9-11(2)7-8-12(9)3/h4-8H2,1-3H3/p+1.
What are the key properties of N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine?
N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine has a molecular weight of 170.28 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-amine is sourced from PubChem (CID 135009481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).