4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine

C18H19Cl2N8+ — CID 123335424

IUPAC4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(-[n+]3c[nH]c4cc(Cl)c(Cl)cc43)c3[nH]cnc3n2)CC1
InChIInChI=1S/C18H18Cl2N8/c19-11-5-13-14(6-12(11)20)28(8-24-13)17-15-16(23-7-22-15)26-18(27-17)25-10-3-1-9(21)2-4-10/h5-10H,1-4,21H2,(H2,22,23,25,26,27)/p+1
InChIKeyKCCHPUSEDTVFHC-UHFFFAOYSA-O
MW418.31 g/mol
LogP3.10
Rot. Bonds3

About 4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine

4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine (PubChem CID 123335424) has the molecular formula C18H19Cl2N8+ and a molecular weight of 418.31 g/mol. Its IUPAC name is 4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine
PubChem CID123335424
Molecular FormulaC18H19Cl2N8+
Molecular Weight418.31 g/mol
Exact Mass417.11
IUPAC Name4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(-[n+]3c[nH]c4cc(Cl)c(Cl)cc43)c3[nH]cnc3n2)CC1
InChIInChI=1S/C18H18Cl2N8/c19-11-5-13-14(6-12(11)20)28(8-24-13)17-15-16(23-7-22-15)26-18(27-17)25-10-3-1-9(21)2-4-10/h5-10H,1-4,21H2,(H2,22,23,25,26,27)/p+1
InChIKeyKCCHPUSEDTVFHC-UHFFFAOYSA-O
XLogP3.10
TPSA112.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine (CID 123335424) is 4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2nc(-[n+]3c[nH]c4cc(Cl)c(Cl)cc43)c3[nH]cnc3n2)CC1.
What is the InChIKey of 4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is KCCHPUSEDTVFHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18Cl2N8/c19-11-5-13-14(6-12(11)20)28(8-24-13)17-15-16(23-7-22-15)26-18(27-17)25-10-3-1-9(21)2-4-10/h5-10H,1-4,21H2,(H2,22,23,25,26,27)/p+1.
What are the key properties of 4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine?
4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 418.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 123335424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).