3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate)

C64H90N6O18S6 — CID 10606501

IUPAC3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc2c(c1)C[NH2+]CCC[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]CCC[NH2+]C2
InChIInChI=1S/C22H42N6.6C7H8O3S/c1-2-8-22-20-28-16-6-12-24-10-4-14-26-18-17-25-13-3-9-23-11-5-15-27-19-21(22)7-1;6*1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7-8,23-28H,3-6,9-20H2;6*2-5H,1H3,(H,8,9,10)
InChIKeyIMSPNLONIJLGHO-UHFFFAOYSA-N
MW1423.85 g/mol
LogP0.04
Rot. Bonds6

About 3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate)

3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate) (PubChem CID 10606501) has the molecular formula C64H90N6O18S6 and a molecular weight of 1423.85 g/mol. Its IUPAC name is 3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate)
PubChem CID10606501
Molecular FormulaC64H90N6O18S6
Molecular Weight1423.85 g/mol
Exact Mass1422.46
IUPAC Name3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc2c(c1)C[NH2+]CCC[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]CCC[NH2+]C2
InChIInChI=1S/C22H42N6.6C7H8O3S/c1-2-8-22-20-28-16-6-12-24-10-4-14-26-18-17-25-13-3-9-23-11-5-15-27-19-21(22)7-1;6*1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7-8,23-28H,3-6,9-20H2;6*2-5H,1H3,(H,8,9,10)
InChIKeyIMSPNLONIJLGHO-UHFFFAOYSA-N
XLogP0.04
TPSA442.86 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.85
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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magnesium bis(4-methylbenzenesulfonate)
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benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzene;benzenesulfonate;ethane
CID 157453988
benzenesulfonate;ethane
CID 91434520
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656

Frequently Asked Questions

What is the IUPAC name of 3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate)?
The IUPAC name of 3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate) (CID 10606501) is 3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate).
What is the SMILES notation for 3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate)?
The canonical SMILES for 3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate) is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc2c(c1)C[NH2+]CCC[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]CCC[NH2+]C2.
What is the InChIKey of 3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate)?
The InChIKey is IMSPNLONIJLGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6.6C7H8O3S/c1-2-8-22-20-28-16-6-12-24-10-4-14-26-18-17-25-13-3-9-23-11-5-15-27-19-21(22)7-1;6*1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7-8,23-28H,3-6,9-20H2;6*2-5H,1H3,(H,8,9,10).
What are the key properties of 3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate)?
3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate) has a molecular weight of 1423.85 g/mol, XLogP of 0.04, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate) is sourced from PubChem (CID 10606501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).