[4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

C39H51N2O12S3+ — CID 74932838

About [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

[4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (PubChem CID 74932838) has the molecular formula C39H51N2O12S3+ and a molecular weight of 836.04 g/mol. Its IUPAC name is [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• PubChem CID: 74932838
• Molecular Formula: C39H51N2O12S3+
• Molecular Weight: 836.04 g/mol
• Exact Mass: 835.26
• IUPAC Name: [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• SMILES: CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(C=CC=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)O)oc-2c1
• InChI: InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p+1
• InChIKey: NNVPTVBOZDYWJL-UHFFFAOYSA-O
• XLogP: 5.76
• TPSA: 219.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.04
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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 [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The IUPAC name of [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (CID 74932838) is [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

What is the SMILES notation for [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The canonical SMILES for [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(C=CC=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)O)oc-2c1.

What is the InChIKey of [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The InChIKey is NNVPTVBOZDYWJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p+1.

What are the key properties of [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

[4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium has a molecular weight of 836.04 g/mol, XLogP of 5.76, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 74932838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).