2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C44H60N3O13S2+ — CID 144584025

About 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 144584025) has the molecular formula C44H60N3O13S2+ and a molecular weight of 903.11 g/mol. Its IUPAC name is 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 144584025
• Molecular Formula: C44H60N3O13S2+
• Molecular Weight: 903.11 g/mol
• Exact Mass: 902.36
• IUPAC Name: 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: COCCN(CCOC)C1=CCC2C(=C1)O/C(=C/C=C/C1=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C1(C)CCCS(=O)(=O)O)C=C2C(C)(C)C
• InChI: InChI=1S/C44H59N3O13S2/c1-43(2,3)35-29-32(59-38-28-31(15-17-34(35)38)45(23-25-57-5)24-26-58-6)12-10-13-39-44(4,21-11-27-61(51,52)53)36-30-33(62(54,55)56)16-18-37(36)46(39)22-9-7-8-14-42(50)60-47-40(48)19-20-41(47)49/h10,12-13,15-16,18,28-30,34H,7-9,11,14,17,19-27H2,1-6H3,(H-,51,52,53,54,55,56)/p+1/b13-10+,32-12+
• InChIKey: FXXIBMWUMOKYPB-DPWIRVACSA-O
• XLogP: 5.95
• TPSA: 206.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.11
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 144584025) is 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is COCCN(CCOC)C1=CCC2C(=C1)O/C(=C/C=C/C1=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C1(C)CCCS(=O)(=O)O)C=C2C(C)(C)C.

What is the InChIKey of 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The InChIKey is FXXIBMWUMOKYPB-DPWIRVACSA-O. The full InChI is InChI=1S/C44H59N3O13S2/c1-43(2,3)35-29-32(59-38-28-31(15-17-34(35)38)45(23-25-57-5)24-26-58-6)12-10-13-39-44(4,21-11-27-61(51,52)53)36-30-33(62(54,55)56)16-18-37(36)46(39)22-9-7-8-14-42(50)60-47-40(48)19-20-41(47)49/h10,12-13,15-16,18,28-30,34H,7-9,11,14,17,19-27H2,1-6H3,(H-,51,52,53,54,55,56)/p+1/b13-10+,32-12+.

What are the key properties of 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 903.11 g/mol, XLogP of 5.95, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-[7-[bis(2-methoxyethyl)amino]-4-tert-butyl-4a,5-dihydrochromen-2-ylidene]prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 144584025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).