sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

C44H52N3NaO11S2 — CID 135474569

About sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (PubChem CID 135474569) has the molecular formula C44H52N3NaO11S2 and a molecular weight of 886.03 g/mol. Its IUPAC name is sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 135474569
• Molecular Formula: C44H52N3NaO11S2
• Molecular Weight: 886.03 g/mol
• Exact Mass: 885.29
• IUPAC Name: sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• SMILES: CCN1c2cc3c(cc2C(C)=CC1(C)C)/C(=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)ON1C(=O)CCC1=O)C=C(C(C)(C)C)O3.[Na+]
• InChI: InChI=1S/C44H53N3O11S2.Na/c1-9-46-35-26-36-32(25-31(35)28(2)27-43(46,6)7)29(23-38(57-36)42(3,4)5)13-10-14-37-44(8,20-11-15-41(50)58-47-39(48)18-19-40(47)49)33-24-30(60(54,55)56)16-17-34(33)45(37)21-12-22-59(51,52)53;/h10,13-14,16-17,23-27H,9,11-12,15,18-22H2,1-8H3,(H-,51,52,53,54,55,56);/q;+1/p-1
• InChIKey: NDHWMNOUCZOYDX-UHFFFAOYSA-M
• XLogP: 3.65
• TPSA: 193.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.03
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (CID 135474569) is sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The canonical SMILES for sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is CCN1c2cc3c(cc2C(C)=CC1(C)C)/C(=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)ON1C(=O)CCC1=O)C=C(C(C)(C)C)O3.[Na+].

What is the InChIKey of sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The InChIKey is NDHWMNOUCZOYDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H53N3O11S2.Na/c1-9-46-35-26-36-32(25-31(35)28(2)27-43(46,6)7)29(23-38(57-36)42(3,4)5)13-10-14-37-44(8,20-11-15-41(50)58-47-39(48)18-19-40(47)49)33-24-30(60(54,55)56)16-17-34(33)45(37)21-12-22-59(51,52)53;/h10,13-14,16-17,23-27H,9,11-12,15,18-22H2,1-8H3,(H-,51,52,53,54,55,56);/q;+1/p-1.

What are the key properties of sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate has a molecular weight of 886.03 g/mol, XLogP of 3.65, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 135474569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).