tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate

C28H32N16O12 — CID 139056734

IUPACtetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate
SMILESNc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/4C7H7N3.4NO3/c4*8-7-9-5-3-1-2-4-6(5)10-7;4*2-1(3)4/h4*1-4H,(H3,8,9,10);;;;/q;;;;4*-1/p+4
InChIKeyCREANRKDQUWWFL-UHFFFAOYSA-R
MW784.66 g/mol
LogP1.30
Rot. Bonds

About tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate

tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate (PubChem CID 139056734) has the molecular formula C28H32N16O12 and a molecular weight of 784.66 g/mol. Its IUPAC name is tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate.

Molecular Properties

Compound Nametetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate
PubChem CID139056734
Molecular FormulaC28H32N16O12
Molecular Weight784.66 g/mol
Exact Mass784.24
IUPAC Nametetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate
SMILESNc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/4C7H7N3.4NO3/c4*8-7-9-5-3-1-2-4-6(5)10-7;4*2-1(3)4/h4*1-4H,(H3,8,9,10);;;;/q;;;;4*-1/p+4
InChIKeyCREANRKDQUWWFL-UHFFFAOYSA-R
XLogP1.30
TPSA488.60 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.66
LogP ≤ 51.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tris(2-benzimidazolylmethyl)amine
CID 623893
1,4-Bis(2-benzimidazolyl)butane
CID 200005
2,2'-(Propane-1,3-diyl)bis(1H-benzimidazole)
CID 242973
1-N,4-N-bis(1H-benzimidazol-2-yl)benzene-1,4-diamine
CID 14688882
2,5-Bis[2-benzimidazolylimino]-3a,6a-diphenyl-1,2,3,3a,4,5,6,6a-octahydroimidazo[4,5-d]imidazole
CID 11980980
N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 335358
2-[12-(1H-benzimidazol-2-yl)dodecyl]-1H-benzimidazole
CID 11429566
2-[2-(1H-Benzimidazol-2-yl)ethyl]-1H-benzimidazole
CID 254320
2-[5-(1H-benzimidazol-2-yl)pentyl]-1H-benzimidazole
CID 345709
Uvitex MA
CID 5767873
1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol
CID 353652
2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
CID 10507886

Frequently Asked Questions

What is the IUPAC name of tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate?
The IUPAC name of tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate (CID 139056734) is tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate.
What is the SMILES notation for tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate?
The canonical SMILES for tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate is Nc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].
What is the InChIKey of tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate?
The InChIKey is CREANRKDQUWWFL-UHFFFAOYSA-R. The full InChI is InChI=1S/4C7H7N3.4NO3/c4*8-7-9-5-3-1-2-4-6(5)10-7;4*2-1(3)4/h4*1-4H,(H3,8,9,10);;;;/q;;;;4*-1/p+4.
What are the key properties of tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate?
tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate has a molecular weight of 784.66 g/mol, XLogP of 1.30, 0 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1H-benzimidazol-3-ium-2-amine);tetranitrate is sourced from PubChem (CID 139056734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).