1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid

C33H37N2O3+ — CID 122209465

IUPAC1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
SMILESCCCCN1c2ccccc2Oc2cc(C=CC3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)ccc21
InChIInChI=1S/C33H36N2O3/c1-5-7-19-34-27-11-9-10-12-29(27)38-30-21-23(13-16-28(30)34)14-18-31-33(3,4)25-22-24(32(36)37)15-17-26(25)35(31)20-8-6-2/h9-18,21-22H,5-8,19-20H2,1-4H3/p+1
InChIKeyGJMLKNMRVXUREG-UHFFFAOYSA-O
MW509.67 g/mol
LogP8.32
Rot. Bonds9

About 1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid

1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid (PubChem CID 122209465) has the molecular formula C33H37N2O3+ and a molecular weight of 509.67 g/mol. Its IUPAC name is 1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
PubChem CID122209465
Molecular FormulaC33H37N2O3+
Molecular Weight509.67 g/mol
Exact Mass509.28
IUPAC Name1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
SMILESCCCCN1c2ccccc2Oc2cc(C=CC3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)ccc21
InChIInChI=1S/C33H36N2O3/c1-5-7-19-34-27-11-9-10-12-29(27)38-30-21-23(13-16-28(30)34)14-18-31-33(3,4)25-22-24(32(36)37)15-17-26(25)35(31)20-8-6-2/h9-18,21-22H,5-8,19-20H2,1-4H3/p+1
InChIKeyGJMLKNMRVXUREG-UHFFFAOYSA-O
XLogP8.32
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid
CID 23639261
2-[2-[4-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-N-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]phenyl]anilino]phenyl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 101240062
4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 162719892
1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 58526611
sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate
CID 59595263
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 89433116
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid?
The IUPAC name of 1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid (CID 122209465) is 1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid.
What is the SMILES notation for 1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid?
The canonical SMILES for 1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid is CCCCN1c2ccccc2Oc2cc(C=CC3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)ccc21.
What is the InChIKey of 1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid?
The InChIKey is GJMLKNMRVXUREG-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36N2O3/c1-5-7-19-34-27-11-9-10-12-29(27)38-30-21-23(13-16-28(30)34)14-18-31-33(3,4)25-22-24(32(36)37)15-17-26(25)35(31)20-8-6-2/h9-18,21-22H,5-8,19-20H2,1-4H3/p+1.
What are the key properties of 1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid?
1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid has a molecular weight of 509.67 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 122209465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).