1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride

C10H15Cl2N3 — CID 44666654

IUPAC1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride
SMILESCCC([NH3+])c1[nH]c2ccccc2[nH+]1.[Cl-].[Cl-]
InChIInChI=1S/C10H13N3.2ClH/c1-2-7(11)10-12-8-5-3-4-6-9(8)13-10;;/h3-7H,2,11H2,1H3,(H,12,13);2*1H
InChIKeyNOVBIOLXSSPQEL-UHFFFAOYSA-N
MW248.16 g/mol
LogP-5.32
Rot. Bonds2

About 1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride

1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride (PubChem CID 44666654) has the molecular formula C10H15Cl2N3 and a molecular weight of 248.16 g/mol. Its IUPAC name is 1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride.

Molecular Properties

Compound Name1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride
PubChem CID44666654
Molecular FormulaC10H15Cl2N3
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride
SMILESCCC([NH3+])c1[nH]c2ccccc2[nH+]1.[Cl-].[Cl-]
InChIInChI=1S/C10H13N3.2ClH/c1-2-7(11)10-12-8-5-3-4-6-9(8)13-10;;/h3-7H,2,11H2,1H3,(H,12,13);2*1H
InChIKeyNOVBIOLXSSPQEL-UHFFFAOYSA-N
XLogP-5.32
TPSA57.57 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 5-5.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

N,N-diethyl-1H-benzimidazol-3-ium-2-amine
CID 2307465
[(1S)-1-(1H-benzimidazol-2-yl)propyl]azanium
CID 6955866
1H-benzimidazol-3-ium-2-ylmethanol bromide
CID 146026346
2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride
CID 139146124
potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate
CID 139198644
9H-carbazole;propane-1,1-diol
CID 19846299
(2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile
CID 135870652
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide
CID 4558221
bis(9H-carbazole);propane
CID 90987002
methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate
CID 174588214
2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one
CID 3668352
1H-quinoxalin-4-ium-2-one iodide
CID 134852767

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride?
The IUPAC name of 1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride (CID 44666654) is 1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride.
What is the SMILES notation for 1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride?
The canonical SMILES for 1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride is CCC([NH3+])c1[nH]c2ccccc2[nH+]1.[Cl-].[Cl-].
What is the InChIKey of 1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride?
The InChIKey is NOVBIOLXSSPQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3.2ClH/c1-2-7(11)10-12-8-5-3-4-6-9(8)13-10;;/h3-7H,2,11H2,1H3,(H,12,13);2*1H.
What are the key properties of 1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride?
1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride has a molecular weight of 248.16 g/mol, XLogP of -5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride is sourced from PubChem (CID 44666654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).