3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid

C35H45N2O7S2+ — CID 89093005

IUPAC3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)CCCS(=O)(=O)O)C(C)(CCCC=O)c2ccccc21
InChIInChI=1S/C35H44N2O7S2/c1-4-36-30-18-10-8-16-28(30)34(2,22-12-13-25-38)32(36)20-6-5-7-21-33-35(3,23-14-26-45(39,40)41)29-17-9-11-19-31(29)37(33)24-15-27-46(42,43)44/h5-11,16-21,25H,4,12-15,22-24,26-27H2,1-3H3,(H-,39,40,41,42,43,44)/p+1
InChIKeyYJIVINUJOMSMCM-UHFFFAOYSA-O
MW669.89 g/mol
LogP6.15
Rot. Bonds16

About 3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid

3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid (PubChem CID 89093005) has the molecular formula C35H45N2O7S2+ and a molecular weight of 669.89 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
PubChem CID89093005
Molecular FormulaC35H45N2O7S2+
Molecular Weight669.89 g/mol
Exact Mass669.27
IUPAC Name3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)CCCS(=O)(=O)O)C(C)(CCCC=O)c2ccccc21
InChIInChI=1S/C35H44N2O7S2/c1-4-36-30-18-10-8-16-28(30)34(2,22-12-13-25-38)32(36)20-6-5-7-21-33-35(3,23-14-26-45(39,40)41)29-17-9-11-19-31(29)37(33)24-15-27-46(42,43)44/h5-11,16-21,25H,4,12-15,22-24,26-27H2,1-3H3,(H-,39,40,41,42,43,44)/p+1
InChIKeyYJIVINUJOMSMCM-UHFFFAOYSA-O
XLogP6.15
TPSA132.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.89
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid (CID 89093005) is 3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)CCCS(=O)(=O)O)C(C)(CCCC=O)c2ccccc21.
What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is YJIVINUJOMSMCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44N2O7S2/c1-4-36-30-18-10-8-16-28(30)34(2,22-12-13-25-38)32(36)20-6-5-7-21-33-35(3,23-14-26-45(39,40)41)29-17-9-11-19-31(29)37(33)24-15-27-46(42,43)44/h5-11,16-21,25H,4,12-15,22-24,26-27H2,1-3H3,(H-,39,40,41,42,43,44)/p+1.
What are the key properties of 3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid?
3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 669.89 g/mol, XLogP of 6.15, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-3-(4-oxobutyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 89093005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).