2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide

C26H26N2O5S2 — CID 69068783

IUPAC2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide
SMILESCc1cccc(C)c1-c1c(S(N)(=O)=O)c(-c2c(C)cccc2C)c2ccc(O)cc2c1S(N)(=O)=O
InChIInChI=1S/C26H26N2O5S2/c1-14-7-5-8-15(2)21(14)23-19-12-11-18(29)13-20(19)25(34(27,30)31)24(26(23)35(28,32)33)22-16(3)9-6-10-17(22)4/h5-13,29H,1-4H3,(H2,27,30,31)(H2,28,32,33)
InChIKeyCWKPXGHHPVSKLG-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.41
Rot. Bonds4

About 2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide

2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide (PubChem CID 69068783) has the molecular formula C26H26N2O5S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide.

Molecular Properties

Compound Name2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide
PubChem CID69068783
Molecular FormulaC26H26N2O5S2
Molecular Weight510.64 g/mol
Exact Mass510.13
IUPAC Name2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide
SMILESCc1cccc(C)c1-c1c(S(N)(=O)=O)c(-c2c(C)cccc2C)c2ccc(O)cc2c1S(N)(=O)=O
InChIInChI=1S/C26H26N2O5S2/c1-14-7-5-8-15(2)21(14)23-19-12-11-18(29)13-20(19)25(34(27,30)31)24(26(23)35(28,32)33)22-16(3)9-6-10-17(22)4/h5-13,29H,1-4H3,(H2,27,30,31)(H2,28,32,33)
InChIKeyCWKPXGHHPVSKLG-UHFFFAOYSA-N
XLogP4.41
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
The IUPAC name of 2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide (CID 69068783) is 2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide.
What is the SMILES notation for 2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
The canonical SMILES for 2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide is Cc1cccc(C)c1-c1c(S(N)(=O)=O)c(-c2c(C)cccc2C)c2ccc(O)cc2c1S(N)(=O)=O.
What is the InChIKey of 2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
The InChIKey is CWKPXGHHPVSKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S2/c1-14-7-5-8-15(2)21(14)23-19-12-11-18(29)13-20(19)25(34(27,30)31)24(26(23)35(28,32)33)22-16(3)9-6-10-17(22)4/h5-13,29H,1-4H3,(H2,27,30,31)(H2,28,32,33).
What are the key properties of 2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide has a molecular weight of 510.64 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,6-dimethylphenyl)-7-hydroxynaphthalene-1,3-disulfonamide is sourced from PubChem (CID 69068783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).