N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride

C15H17Br2ClN4S — CID 44533976

IUPACN'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride
SMILESBrc1cc(CNCCCNc2nc3ccccc3[nH]2)sc1Br.Cl
InChIInChI=1S/C15H16Br2N4S.ClH/c16-11-8-10(22-14(11)17)9-18-6-3-7-19-15-20-12-4-1-2-5-13(12)21-15;/h1-2,4-5,8,18H,3,6-7,9H2,(H2,19,20,21);1H
InChIKeyRJJPAQYNONNGQG-UHFFFAOYSA-N
MW480.66 g/mol
LogP5.16
Rot. Bonds7

About N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride

N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride (PubChem CID 44533976) has the molecular formula C15H17Br2ClN4S and a molecular weight of 480.66 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride
PubChem CID44533976
Molecular FormulaC15H17Br2ClN4S
Molecular Weight480.66 g/mol
Exact Mass477.92
IUPAC NameN'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride
SMILESBrc1cc(CNCCCNc2nc3ccccc3[nH]2)sc1Br.Cl
InChIInChI=1S/C15H16Br2N4S.ClH/c16-11-8-10(22-14(11)17)9-18-6-3-7-19-15-20-12-4-1-2-5-13(12)21-15;/h1-2,4-5,8,18H,3,6-7,9H2,(H2,19,20,21);1H
InChIKeyRJJPAQYNONNGQG-UHFFFAOYSA-N
XLogP5.16
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride (CID 44533976) is N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride is Brc1cc(CNCCCNc2nc3ccccc3[nH]2)sc1Br.Cl.
What is the InChIKey of N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride?
The InChIKey is RJJPAQYNONNGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N4S.ClH/c16-11-8-10(22-14(11)17)9-18-6-3-7-19-15-20-12-4-1-2-5-13(12)21-15;/h1-2,4-5,8,18H,3,6-7,9H2,(H2,19,20,21);1H.
What are the key properties of N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride?
N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride has a molecular weight of 480.66 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-benzimidazol-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 44533976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).