6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate

C24H31N2O3S- — CID 101119582

IUPAC6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate
SMILESCC(=N\c1c(C)cccc1C)/C(CCCCCS(=O)(=O)[O-])=N/c1c(C)cccc1C
InChIInChI=1S/C24H32N2O3S/c1-17-11-9-12-18(2)23(17)25-21(5)22(15-7-6-8-16-30(27,28)29)26-24-19(3)13-10-14-20(24)4/h9-14H,6-8,15-16H2,1-5H3,(H,27,28,29)/p-1/b25-21+,26-22+
InChIKeyAQYUXBHRQPMXIS-CDTUYSNOSA-M
MW427.59 g/mol
LogP5.89
Rot. Bonds9

About 6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate

6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate (PubChem CID 101119582) has the molecular formula C24H31N2O3S- and a molecular weight of 427.59 g/mol. Its IUPAC name is 6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate.

Molecular Properties

Compound Name6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate
PubChem CID101119582
Molecular FormulaC24H31N2O3S-
Molecular Weight427.59 g/mol
Exact Mass427.21
IUPAC Name6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate
SMILESCC(=N\c1c(C)cccc1C)/C(CCCCCS(=O)(=O)[O-])=N/c1c(C)cccc1C
InChIInChI=1S/C24H32N2O3S/c1-17-11-9-12-18(2)23(17)25-21(5)22(15-7-6-8-16-30(27,28)29)26-24-19(3)13-10-14-20(24)4/h9-14H,6-8,15-16H2,1-5H3,(H,27,28,29)/p-1/b25-21+,26-22+
InChIKeyAQYUXBHRQPMXIS-CDTUYSNOSA-M
XLogP5.89
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N,3-N-bis(2,6-dimethylphenyl)-6-trimethylsilyloxyhexane-2,3-diimine;bromonickel;carbanide
CID 21131773
4,5-bis[(2,6-dimethylphenyl)imino]-N,N-bis(2-trimethylsilyloxyethyl)hexan-1-amine;dibromonickel
CID 21131730
5-N,6-N-bis(2,6-dimethylphenyl)-1,10-bis(trimethylsilyloxy)decane-5,6-diimine
CID 21131778
2-N,3-N-bis(2,6-dimethylphenyl)hexane-2,3-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)
CID 87878745
acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium
CID 59114907
3-(2,6-dimethylphenyl)tellanylpropane-1-sulfonate
CID 139265776
4-N,5-N-bis(2,6-dimethylphenyl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine;dibromonickel
CID 24941636
N-(2,6-dimethylphenyl)heptanimidoyl chloride
CID 15323894
undecane-1,11-disulfonate
CID 23618255
4-N,5-N-bis(2,6-dimethylphenyl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine;carbanide;nickel(2+)
CID 59075453
butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
CID 159975545
N-(2,6-dimethylphenyl)ethanimidoyl chloride
CID 14927956

Frequently Asked Questions

What is the IUPAC name of 6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate?
The IUPAC name of 6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate (CID 101119582) is 6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate.
What is the SMILES notation for 6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate?
The canonical SMILES for 6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate is CC(=N\c1c(C)cccc1C)/C(CCCCCS(=O)(=O)[O-])=N/c1c(C)cccc1C.
What is the InChIKey of 6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate?
The InChIKey is AQYUXBHRQPMXIS-CDTUYSNOSA-M. The full InChI is InChI=1S/C24H32N2O3S/c1-17-11-9-12-18(2)23(17)25-21(5)22(15-7-6-8-16-30(27,28)29)26-24-19(3)13-10-14-20(24)4/h9-14H,6-8,15-16H2,1-5H3,(H,27,28,29)/p-1/b25-21+,26-22+.
What are the key properties of 6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate?
6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate has a molecular weight of 427.59 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(2,6-dimethylphenyl)imino]octane-1-sulfonate is sourced from PubChem (CID 101119582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).