[2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium

C44H61N2O10S2+ — CID 25017403

About [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium

[2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium (PubChem CID 25017403) has the molecular formula C44H61N2O10S2+ and a molecular weight of 842.11 g/mol. Its IUPAC name is [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium
• PubChem CID: 25017403
• Molecular Formula: C44H61N2O10S2+
• Molecular Weight: 842.11 g/mol
• Exact Mass: 841.38
• IUPAC Name: [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium
• SMILES: CCCCCCN(CCCCCC)c1ccc2c(c1)OC(=O)C(/C=C/C=C/c1cc(C(C)(C)C)oc3cc(=[N+](CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc1-3)C2=O
• InChI: InChI=1S/C44H60N2O10S2/c1-6-8-10-14-24-45(25-15-11-9-7-2)35-21-23-37-40(32-35)56-43(48)38(42(37)47)19-13-12-18-33-30-41(44(3,4)5)55-39-31-34(20-22-36(33)39)46(26-16-28-57(49,50)51)27-17-29-58(52,53)54/h12-13,18-23,30-32,38H,6-11,14-17,24-29H2,1-5H3,(H-,49,50,51,52,53,54)/p+1/b18-12+,19-13+
• InChIKey: COCTYVFXEVISRR-KLCVKJMQSA-O
• XLogP: 7.96
• TPSA: 171.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.11
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium?

The IUPAC name of [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium (CID 25017403) is [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium.

What is the SMILES notation for [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium?

The canonical SMILES for [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium is CCCCCCN(CCCCCC)c1ccc2c(c1)OC(=O)C(/C=C/C=C/c1cc(C(C)(C)C)oc3cc(=[N+](CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc1-3)C2=O.

What is the InChIKey of [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium?

The InChIKey is COCTYVFXEVISRR-KLCVKJMQSA-O. The full InChI is InChI=1S/C44H60N2O10S2/c1-6-8-10-14-24-45(25-15-11-9-7-2)35-21-23-37-40(32-35)56-43(48)38(42(37)47)19-13-12-18-33-30-41(44(3,4)5)55-39-31-34(20-22-36(33)39)46(26-16-28-57(49,50)51)27-17-29-58(52,53)54/h12-13,18-23,30-32,38H,6-11,14-17,24-29H2,1-5H3,(H-,49,50,51,52,53,54)/p+1/b18-12+,19-13+.

What are the key properties of [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium?

[2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium has a molecular weight of 842.11 g/mol, XLogP of 7.96, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium is sourced from PubChem (CID 25017403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).