2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid

C35H42N3O13S3+ — CID 163956746

IUPAC2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
SMILESCC1(C)C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3cccc(C(=O)O)c3C2(C)C)N(CCS(=O)(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C=O)c21
InChIInChI=1S/C35H41N3O13S3/c1-34(2)28(38(16-19-54(49,50)51)27-21-23(20-24(22-39)30(27)34)32(40)36-14-18-53(46,47)48)12-6-5-7-13-29-35(3,4)31-25(33(41)42)10-8-11-26(31)37(29)15-9-17-52(43,44)45/h5-8,10-13,20-22H,9,14-19H2,1-4H3,(H4-,36,40,41,42,43,44,45,46,47,48,49,50,51)/p+1
InChIKeySEAIILMZBBUVEN-UHFFFAOYSA-O
MW808.93 g/mol
LogP3.15
Rot. Bonds16

About 2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid

2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid (PubChem CID 163956746) has the molecular formula C35H42N3O13S3+ and a molecular weight of 808.93 g/mol. Its IUPAC name is 2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
PubChem CID163956746
Molecular FormulaC35H42N3O13S3+
Molecular Weight808.93 g/mol
Exact Mass808.19
IUPAC Name2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
SMILESCC1(C)C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3cccc(C(=O)O)c3C2(C)C)N(CCS(=O)(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C=O)c21
InChIInChI=1S/C35H41N3O13S3/c1-34(2)28(38(16-19-54(49,50)51)27-21-23(20-24(22-39)30(27)34)32(40)36-14-18-53(46,47)48)12-6-5-7-13-29-35(3,4)31-25(33(41)42)10-8-11-26(31)37(29)15-9-17-52(43,44)45/h5-8,10-13,20-22H,9,14-19H2,1-4H3,(H4-,36,40,41,42,43,44,45,46,47,48,49,50,51)/p+1
InChIKeySEAIILMZBBUVEN-UHFFFAOYSA-O
XLogP3.15
TPSA252.83 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.93
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Related Compounds

3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid
CID 147114095
6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid
CID 177339164
2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 170520260
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
(2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 89289382
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 129313717
3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide
CID 161391365
3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate
CID 159565910
6-[1-methyl-2-[(E,3E)-3-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-1-yl]hexanoic acid
CID 176555544

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?
The IUPAC name of 2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid (CID 163956746) is 2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid.
What is the SMILES notation for 2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?
The canonical SMILES for 2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid is CC1(C)C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3cccc(C(=O)O)c3C2(C)C)N(CCS(=O)(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C=O)c21.
What is the InChIKey of 2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?
The InChIKey is SEAIILMZBBUVEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H41N3O13S3/c1-34(2)28(38(16-19-54(49,50)51)27-21-23(20-24(22-39)30(27)34)32(40)36-14-18-53(46,47)48)12-6-5-7-13-29-35(3,4)31-25(33(41)42)10-8-11-26(31)37(29)15-9-17-52(43,44)45/h5-8,10-13,20-22H,9,14-19H2,1-4H3,(H4-,36,40,41,42,43,44,45,46,47,48,49,50,51)/p+1.
What are the key properties of 2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?
2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid has a molecular weight of 808.93 g/mol, XLogP of 3.15, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid is sourced from PubChem (CID 163956746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).