N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine

C10H10Br4N4 — CID 52934641

IUPACN'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine
SMILESNCCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C10H10Br4N4/c11-4-5(12)7(14)9-8(6(4)13)17-10(18-9)16-3-1-2-15/h1-3,15H2,(H2,16,17,18)
InChIKeyXOTCJGHQJDBEEH-UHFFFAOYSA-N
MW505.83 g/mol
LogP4.37
Rot. Bonds4

About N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine

N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine (PubChem CID 52934641) has the molecular formula C10H10Br4N4 and a molecular weight of 505.83 g/mol. Its IUPAC name is N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine
PubChem CID52934641
Molecular FormulaC10H10Br4N4
Molecular Weight505.83 g/mol
Exact Mass501.76
IUPAC NameN'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine
SMILESNCCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C10H10Br4N4/c11-4-5(12)7(14)9-8(6(4)13)17-10(18-9)16-3-1-2-15/h1-3,15H2,(H2,16,17,18)
InChIKeyXOTCJGHQJDBEEH-UHFFFAOYSA-N
XLogP4.37
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.83
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine (CID 52934641) is N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine is NCCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1.
What is the InChIKey of N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine?
The InChIKey is XOTCJGHQJDBEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br4N4/c11-4-5(12)7(14)9-8(6(4)13)17-10(18-9)16-3-1-2-15/h1-3,15H2,(H2,16,17,18).
What are the key properties of N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine?
N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine has a molecular weight of 505.83 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 52934641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).