1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide

C70H96Br2N12 — CID 139191277

IUPAC1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2.CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2.C[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1.[Br-].[Br-]
InChIInChI=1S/2C28H36N4.C14H24N4.2BrH/c2*1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20;1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18;;/h2*9-16,29-32H,1-8H3;9-14H,3-8H2,1-2H3;2*1H/q;;+2;;/p-2
InChIKeyLJLITIPROJENFF-UHFFFAOYSA-L
MW1265.43 g/mol
LogP8.44
Rot. Bonds7

About 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide

1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide (PubChem CID 139191277) has the molecular formula C70H96Br2N12 and a molecular weight of 1265.43 g/mol. Its IUPAC name is 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide.

Molecular Properties

Compound Name1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide
PubChem CID139191277
Molecular FormulaC70H96Br2N12
Molecular Weight1265.43 g/mol
Exact Mass1262.62
IUPAC Name1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2.CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2.C[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1.[Br-].[Br-]
InChIInChI=1S/2C28H36N4.C14H24N4.2BrH/c2*1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20;1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18;;/h2*9-16,29-32H,1-8H3;9-14H,3-8H2,1-2H3;2*1H/q;;+2;;/p-2
InChIKeyLJLITIPROJENFF-UHFFFAOYSA-L
XLogP8.44
TPSA143.94 Ų
H-Bond Donors8
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.43
LogP ≤ 58.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide?
The IUPAC name of 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide (CID 139191277) is 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide.
What is the SMILES notation for 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide?
The canonical SMILES for 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide is CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2.CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2.C[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1.[Br-].[Br-].
What is the InChIKey of 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide?
The InChIKey is LJLITIPROJENFF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H36N4.C14H24N4.2BrH/c2*1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20;1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18;;/h2*9-16,29-32H,1-8H3;9-14H,3-8H2,1-2H3;2*1H/q;;+2;;/p-2.
What are the key properties of 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide?
1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide has a molecular weight of 1265.43 g/mol, XLogP of 8.44, 7 rotatable bonds, 8 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide is sourced from PubChem (CID 139191277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).