[4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium

C36H49N4O12S3+ — CID 140828838

About [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium

[4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium (PubChem CID 140828838) has the molecular formula C36H49N4O12S3+ and a molecular weight of 826.00 g/mol. Its IUPAC name is [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium
• PubChem CID: 140828838
• Molecular Formula: C36H49N4O12S3+
• Molecular Weight: 826.00 g/mol
• Exact Mass: 825.25
• IUPAC Name: [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium
• SMILES: COCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(/C=C/C=C3/N(CCCCCC(=O)NN)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1
• InChI: InChI=1S/C36H48N4O12S3/c1-36(17-7-23-53(42,43)44)31-26-29(55(48,49)50)13-15-32(31)40(19-5-3-4-11-35(41)38-37)34(36)10-6-9-27-16-21-52-33-25-28(12-14-30(27)33)39(20-22-51-2)18-8-24-54(45,46)47/h6,9-10,12-16,21,25-26H,3-5,7-8,11,17-20,22-24,37H2,1-2H3,(H3-,38,41,42,43,44,45,46,47,48,49,50)/p+1
• InChIKey: JDCKAYXEAMWCCA-UHFFFAOYSA-O
• XLogP: 3.22
• TPSA: 246.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.00
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium?

The IUPAC name of [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium (CID 140828838) is [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium.

What is the SMILES notation for [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium?

The canonical SMILES for [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium is COCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(/C=C/C=C3/N(CCCCCC(=O)NN)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1.

What is the InChIKey of [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium?

The InChIKey is JDCKAYXEAMWCCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H48N4O12S3/c1-36(17-7-23-53(42,43)44)31-26-29(55(48,49)50)13-15-32(31)40(19-5-3-4-11-35(41)38-37)34(36)10-6-9-27-16-21-52-33-25-28(12-14-30(27)33)39(20-22-51-2)18-8-24-54(45,46)47/h6,9-10,12-16,21,25-26H,3-5,7-8,11,17-20,22-24,37H2,1-2H3,(H3-,38,41,42,43,44,45,46,47,48,49,50)/p+1.

What are the key properties of [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium?

[4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium has a molecular weight of 826.00 g/mol, XLogP of 3.22, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E,3E)-3-[1-(6-hydrazinyl-6-oxohexyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 140828838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).