5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide

C27H26I2N2 — CID 139185710

IUPAC5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide
SMILESCc1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1c4ccccc4cc[n+]1CC3)CC2.[I-].[I-]
InChIInChI=1S/C27H26N2.2HI/c1-17-8-12-28-14-10-21-18(2)19(3)22-11-15-29-13-9-20-6-4-5-7-23(20)27(29)26(22)25(21)24(28)16-17;;/h4-9,12-13,16H,10-11,14-15H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyGWVFBACQDQNVDK-UHFFFAOYSA-L
MW632.33 g/mol
LogP-1.21
Rot. Bonds

About 5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide

5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide (PubChem CID 139185710) has the molecular formula C27H26I2N2 and a molecular weight of 632.33 g/mol. Its IUPAC name is 5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide.

Molecular Properties

Compound Name5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide
PubChem CID139185710
Molecular FormulaC27H26I2N2
Molecular Weight632.33 g/mol
Exact Mass632.02
IUPAC Name5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide
SMILESCc1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1c4ccccc4cc[n+]1CC3)CC2.[I-].[I-]
InChIInChI=1S/C27H26N2.2HI/c1-17-8-12-28-14-10-21-18(2)19(3)22-11-15-29-13-9-20-6-4-5-7-23(20)27(29)26(22)25(21)24(28)16-17;;/h4-9,12-13,16H,10-11,14-15H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyGWVFBACQDQNVDK-UHFFFAOYSA-L
XLogP-1.21
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.33
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide with MolForge

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Related Compounds

5,12,13,20-tetramethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene
CID 118545760
bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 71567984
5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene
CID 126738819
7-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene
CID 126738855
2-ethyl-1-(4-methyl-2-pyridinyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
CID 144669311
5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene
CID 123265167
4-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
CID 118539887
7-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
CID 126738857
2-methyl-10-propyl-11-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 118545985
9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58975638
2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-methanidyl-2-(2-methanidylphenyl)-4-methylpyridin-1-ium;platinum(4+)
CID 58661038
5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
CID 139185714

Frequently Asked Questions

What is the IUPAC name of 5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide?
The IUPAC name of 5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide (CID 139185710) is 5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide.
What is the SMILES notation for 5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide?
The canonical SMILES for 5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide is Cc1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1c4ccccc4cc[n+]1CC3)CC2.[I-].[I-].
What is the InChIKey of 5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide?
The InChIKey is GWVFBACQDQNVDK-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H26N2.2HI/c1-17-8-12-28-14-10-21-18(2)19(3)22-11-15-29-13-9-20-6-4-5-7-23(20)27(29)26(22)25(21)24(28)16-17;;/h4-9,12-13,16H,10-11,14-15H2,1-3H3;2*1H/q+2;;/p-2.
What are the key properties of 5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide?
5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide has a molecular weight of 632.33 g/mol, XLogP of -1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide is sourced from PubChem (CID 139185710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).