[2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium

C43H62N3O15S3+ — CID 123670273

About [2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium

[2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium (PubChem CID 123670273) has the molecular formula C43H62N3O15S3+ and a molecular weight of 957.18 g/mol. Its IUPAC name is [2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium
• PubChem CID: 123670273
• Molecular Formula: C43H62N3O15S3+
• Molecular Weight: 957.18 g/mol
• Exact Mass: 956.33
• IUPAC Name: [2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium
• SMILES: COCCOCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(C=CC=C3N(CCOCCOCCC(N)=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)oc-2c1
• InChI: InChI=1S/C43H61N3O15S3/c1-42(2,3)36-30-33(61-39-29-32(11-13-35(36)39)45(17-8-28-63(51,52)53)18-21-59-24-23-57-5)9-6-10-40-43(4,16-7-27-62(48,49)50)37-31-34(64(54,55)56)12-14-38(37)46(40)19-22-60-26-25-58-20-15-41(44)47/h6,9-14,29-31H,7-8,15-28H2,1-5H3,(H4-,44,47,48,49,50,51,52,53,54,55,56)/p+1
• InChIKey: AMGJJNRLQQOEDK-UHFFFAOYSA-O
• XLogP: 3.89
• TPSA: 262.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.18
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium?

The IUPAC name of [2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium (CID 123670273) is [2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium.

What is the SMILES notation for [2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium?

The canonical SMILES for [2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium is COCCOCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(C=CC=C3N(CCOCCOCCC(N)=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)oc-2c1.

What is the InChIKey of [2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium?

The InChIKey is AMGJJNRLQQOEDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H61N3O15S3/c1-42(2,3)36-30-33(61-39-29-32(11-13-35(36)39)45(17-8-28-63(51,52)53)18-21-59-24-23-57-5)9-6-10-40-43(4,16-7-27-62(48,49)50)37-31-34(64(54,55)56)12-14-38(37)46(40)19-22-60-26-25-58-20-15-41(44)47/h6,9-14,29-31H,7-8,15-28H2,1-5H3,(H4-,44,47,48,49,50,51,52,53,54,55,56)/p+1.

What are the key properties of [2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium?

[2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium has a molecular weight of 957.18 g/mol, XLogP of 3.89, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[1-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-tert-butylchromen-7-ylidene]-[2-(2-methoxyethoxy)ethyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 123670273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).