2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide

C13H21BrN4 — CID 169452288

IUPAC2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide
SMILESCc1cc2c(cc1C)[n+](CCN)cn2CCN.[Br-]
InChIInChI=1S/C13H21N4.BrH/c1-10-7-12-13(8-11(10)2)17(6-4-15)9-16(12)5-3-14;/h7-9H,3-6,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeySPXDVFCTLCPISE-UHFFFAOYSA-M
MW313.24 g/mol
LogP-2.53
Rot. Bonds4

About 2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide

2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide (PubChem CID 169452288) has the molecular formula C13H21BrN4 and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide
PubChem CID169452288
Molecular FormulaC13H21BrN4
Molecular Weight313.24 g/mol
Exact Mass312.09
IUPAC Name2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide
SMILESCc1cc2c(cc1C)[n+](CCN)cn2CCN.[Br-]
InChIInChI=1S/C13H21N4.BrH/c1-10-7-12-13(8-11(10)2)17(6-4-15)9-16(12)5-3-14;/h7-9H,3-6,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeySPXDVFCTLCPISE-UHFFFAOYSA-M
XLogP-2.53
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 5-2.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide?
The IUPAC name of 2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide (CID 169452288) is 2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide.
What is the SMILES notation for 2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide?
The canonical SMILES for 2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide is Cc1cc2c(cc1C)[n+](CCN)cn2CCN.[Br-].
What is the InChIKey of 2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide?
The InChIKey is SPXDVFCTLCPISE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N4.BrH/c1-10-7-12-13(8-11(10)2)17(6-4-15)9-16(12)5-3-14;/h7-9H,3-6,14-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide?
2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide has a molecular weight of 313.24 g/mol, XLogP of -2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide is sourced from PubChem (CID 169452288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).