[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium

C38H51N2O8S+ — CID 140696777

About [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium

[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium (PubChem CID 140696777) has the molecular formula C38H51N2O8S+ and a molecular weight of 695.90 g/mol. Its IUPAC name is [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium
• PubChem CID: 140696777
• Molecular Formula: C38H51N2O8S+
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.34
• IUPAC Name: [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium
• SMILES: COCC[N+](CCOC)=c1ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1
• InChI: InChI=1S/C38H50N2O8S/c1-37(2,3)31-25-28(48-34-24-27(15-17-30(31)34)39(20-22-46-6)21-23-47-7)12-11-13-35-38(4,5)32-26-29(49(43,44)45)16-18-33(32)40(35)19-10-8-9-14-36(41)42/h11-13,15-18,24-26H,8-10,14,19-23H2,1-7H3,(H-,41,42,43,44,45)/p+1
• InChIKey: RTPAURFWBNWULR-UHFFFAOYSA-O
• XLogP: 6.33
• TPSA: 129.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium?

The IUPAC name of [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium (CID 140696777) is [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium.

What is the SMILES notation for [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium?

The canonical SMILES for [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium is COCC[N+](CCOC)=c1ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1.

What is the InChIKey of [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium?

The InChIKey is RTPAURFWBNWULR-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H50N2O8S/c1-37(2,3)31-25-28(48-34-24-27(15-17-30(31)34)39(20-22-46-6)21-23-47-7)12-11-13-35-38(4,5)32-26-29(49(43,44)45)16-18-33(32)40(35)19-10-8-9-14-36(41)42/h11-13,15-18,24-26H,8-10,14,19-23H2,1-7H3,(H-,41,42,43,44,45)/p+1.

What are the key properties of [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium?

[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium has a molecular weight of 695.90 g/mol, XLogP of 6.33, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium is sourced from PubChem (CID 140696777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).