2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid

C30H39NO6S2 — CID 123200503

About 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid

2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid (PubChem CID 123200503) has the molecular formula C30H39NO6S2 and a molecular weight of 573.78 g/mol. Its IUPAC name is 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid
• PubChem CID: 123200503
• Molecular Formula: C30H39NO6S2
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid
• SMILES: CCN1c2cc3c(cc2C(CSOOO)=CC1(C)C)C=C1C=C(C(=CC(C)C)CS(=O)(=O)O)CC=C1C3(C)C
• InChI: InChI=1S/C30H39NO6S2/c1-8-31-28-15-27-22(14-25(28)24(16-29(31,4)5)17-38-37-36-32)13-21-12-20(9-10-26(21)30(27,6)7)23(11-19(2)3)18-39(33,34)35/h10-16,19,32H,8-9,17-18H2,1-7H3,(H,33,34,35)
• InChIKey: WSIPTGMFROGJCN-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid?

The IUPAC name of 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid (CID 123200503) is 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid.

What is the SMILES notation for 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid?

The canonical SMILES for 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid is CCN1c2cc3c(cc2C(CSOOO)=CC1(C)C)C=C1C=C(C(=CC(C)C)CS(=O)(=O)O)CC=C1C3(C)C.

What is the InChIKey of 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid?

The InChIKey is WSIPTGMFROGJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO6S2/c1-8-31-28-15-27-22(14-25(28)24(16-29(31,4)5)17-38-37-36-32)13-21-12-20(9-10-26(21)30(27,6)7)23(11-19(2)3)18-39(33,34)35/h10-16,19,32H,8-9,17-18H2,1-7H3,(H,33,34,35).

What are the key properties of 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid?

2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid has a molecular weight of 573.78 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid is sourced from PubChem (CID 123200503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).