7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene

C73H72N12+6 — CID 58319930

IUPAC7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene
SMILESCn1cc[n+](CCCc2ccccc2C2=C3C=CC4=[N+]3C35n6c2ccc6C(c2ccccc2CCC[n+]2ccn(C)c2)=C2C=CC(=[N+]23)C(c2ccccc2CCC[n+]2ccn(C)c2)=c2ccc(n25)=C4c2ccccc2CCC[n+]2ccn(C)c2)c1
InChIInChI=1S/C73H72N12/c1-74-41-45-78(49-74)37-13-21-53-17-5-9-25-57(53)69-61-29-31-63-70(58-26-10-6-18-54(58)22-14-38-79-46-42-75(2)50-79)65-33-35-67-72(60-28-12-8-20-56(60)24-16-40-81-48-44-77(4)52-81)68-36-34-66-71(59-27-11-7-19-55(59)23-15-39-80-47-43-76(3)51-80)64-32-30-62(69)83(64)73(82(61)63,84(65)67)85(66)68/h5-12,17-20,25-36,41-52H,13-16,21-24,37-40H2,1-4H3/q+6
InChIKeyYPTGUPZXDMXJAK-UHFFFAOYSA-N
MW1117.46 g/mol
LogP7.46
Rot. Bonds20

About 7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene

7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene (PubChem CID 58319930) has the molecular formula C73H72N12+6 and a molecular weight of 1117.46 g/mol. Its IUPAC name is 7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene.

Molecular Properties

Compound Name7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene
PubChem CID58319930
Molecular FormulaC73H72N12+6
Molecular Weight1117.46 g/mol
Exact Mass1116.60
IUPAC Name7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene
SMILESCn1cc[n+](CCCc2ccccc2C2=C3C=CC4=[N+]3C35n6c2ccc6C(c2ccccc2CCC[n+]2ccn(C)c2)=C2C=CC(=[N+]23)C(c2ccccc2CCC[n+]2ccn(C)c2)=c2ccc(n25)=C4c2ccccc2CCC[n+]2ccn(C)c2)c1
InChIInChI=1S/C73H72N12/c1-74-41-45-78(49-74)37-13-21-53-17-5-9-25-57(53)69-61-29-31-63-70(58-26-10-6-18-54(58)22-14-38-79-46-42-75(2)50-79)65-33-35-67-72(60-28-12-8-20-56(60)24-16-40-81-48-44-77(4)52-81)68-36-34-66-71(59-27-11-7-19-55(59)23-15-39-80-47-43-76(3)51-80)64-32-30-62(69)83(64)73(82(61)63,84(65)67)85(66)68/h5-12,17-20,25-36,41-52H,13-16,21-24,37-40H2,1-4H3/q+6
InChIKeyYPTGUPZXDMXJAK-UHFFFAOYSA-N
XLogP7.46
TPSA51.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.46
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene with MolForge

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Related Compounds

5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide
CID 71652853
Dipotassium;5-[2-[4-[[4-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene;bromide
CID 71653304
7-benzyl-3-[3-(1H-imidazol-1-yl)propyl]-5,6-diphenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-imine
CID 661535
Disodium;5-[2-[4-[[4-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene;bromide
CID 71653456
1-(Cyclopentylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole
CID 90644542
1-Benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole
CID 90644543
2-(2-Methylphenyl)-3-[[4-[[2-(2-methylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 122183060
1,3-Bis-(4-imidazol-1-yl-phenyl)-4,5,6,7-tetrahydro-2H-isoindole; hydrochloride
CID 11795582
1-Methyl-2-[3-methyl-2-(3-methylimidazol-4-yl)imidazol-4-yl]-5-(1-methyl-5-phenylimidazol-2-yl)imidazole
CID 145969348
[Fe(TpCF3PP)(NO)(1-MeIm)]
CID 139115160
1,1',1''-((2,4,6-Trimethylbenzene-1,3,5-triyl)tris(methylene))tris(1H-benzo[d]imidazole)
CID 11799873
Tetrakis[4-(1-imidazolyl)phenyl]methane
CID 91799111

Frequently Asked Questions

What is the IUPAC name of 7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene?
The IUPAC name of 7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene (CID 58319930) is 7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene.
What is the SMILES notation for 7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene?
The canonical SMILES for 7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene is Cn1cc[n+](CCCc2ccccc2C2=C3C=CC4=[N+]3C35n6c2ccc6C(c2ccccc2CCC[n+]2ccn(C)c2)=C2C=CC(=[N+]23)C(c2ccccc2CCC[n+]2ccn(C)c2)=c2ccc(n25)=C4c2ccccc2CCC[n+]2ccn(C)c2)c1.
What is the InChIKey of 7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene?
The InChIKey is YPTGUPZXDMXJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H72N12/c1-74-41-45-78(49-74)37-13-21-53-17-5-9-25-57(53)69-61-29-31-63-70(58-26-10-6-18-54(58)22-14-38-79-46-42-75(2)50-79)65-33-35-67-72(60-28-12-8-20-56(60)24-16-40-81-48-44-77(4)52-81)68-36-34-66-71(59-27-11-7-19-55(59)23-15-39-80-47-43-76(3)51-80)64-32-30-62(69)83(64)73(82(61)63,84(65)67)85(66)68/h5-12,17-20,25-36,41-52H,13-16,21-24,37-40H2,1-4H3/q+6.
What are the key properties of 7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene?
7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene has a molecular weight of 1117.46 g/mol, XLogP of 7.46, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,17,24-tetrakis[2-[3-(3-methylimidazol-1-ium-1-yl)propyl]phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene is sourced from PubChem (CID 58319930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).