2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid

C34H41N2O10S2+ — CID 59100612

IUPAC2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid
SMILESCC(/C=C\C=C1/N(CCS(=O)(=O)O)c2ccc(C(O)O)cc2C1(C)C)=C/C=C\C1=[N+](CCS(=O)(=O)O)c2ccc(C(=O)O)cc2C1(C)C
InChIInChI=1S/C34H40N2O10S2/c1-22(8-6-10-29-33(2,3)25-20-23(31(37)38)12-14-27(25)35(29)16-18-47(41,42)43)9-7-11-30-34(4,5)26-21-24(32(39)40)13-15-28(26)36(30)17-19-48(44,45)46/h6-15,20-21,31,37-38H,16-19H2,1-5H3,(H2-,39,40,41,42,43,44,45,46)/p+1
InChIKeyRLKSZTZBXWPHJW-UHFFFAOYSA-O
MW701.84 g/mol
LogP4.26
Rot. Bonds12

About 2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid

2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid (PubChem CID 59100612) has the molecular formula C34H41N2O10S2+ and a molecular weight of 701.84 g/mol. Its IUPAC name is 2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid
PubChem CID59100612
Molecular FormulaC34H41N2O10S2+
Molecular Weight701.84 g/mol
Exact Mass701.22
IUPAC Name2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid
SMILESCC(/C=C\C=C1/N(CCS(=O)(=O)O)c2ccc(C(O)O)cc2C1(C)C)=C/C=C\C1=[N+](CCS(=O)(=O)O)c2ccc(C(=O)O)cc2C1(C)C
InChIInChI=1S/C34H40N2O10S2/c1-22(8-6-10-29-33(2,3)25-20-23(31(37)38)12-14-27(25)35(29)16-18-47(41,42)43)9-7-11-30-34(4,5)26-21-24(32(39)40)13-15-28(26)36(30)17-19-48(44,45)46/h6-15,20-21,31,37-38H,16-19H2,1-5H3,(H2-,39,40,41,42,43,44,45,46)/p+1
InChIKeyRLKSZTZBXWPHJW-UHFFFAOYSA-O
XLogP4.26
TPSA192.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.84
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze 2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid with MolForge

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Related Compounds

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
trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 73427367
(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
9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid
CID 91051718
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 20611931
3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 140577262
disodium;(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 140513808
2-[(1E,3E,5E,7E)-4-[3-(2-carboxyethoxy)propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-sulfonate
CID 173193713
3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
CID 160745859
2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102528077
12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid
CID 90988838
2-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(2-sulfoethylsulfonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]ethanesulfonic acid
CID 20611960

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid (CID 59100612) is 2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid is CC(/C=C\C=C1/N(CCS(=O)(=O)O)c2ccc(C(O)O)cc2C1(C)C)=C/C=C\C1=[N+](CCS(=O)(=O)O)c2ccc(C(=O)O)cc2C1(C)C.
What is the InChIKey of 2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid?
The InChIKey is RLKSZTZBXWPHJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H40N2O10S2/c1-22(8-6-10-29-33(2,3)25-20-23(31(37)38)12-14-27(25)35(29)16-18-47(41,42)43)9-7-11-30-34(4,5)26-21-24(32(39)40)13-15-28(26)36(30)17-19-48(44,45)46/h6-15,20-21,31,37-38H,16-19H2,1-5H3,(H2-,39,40,41,42,43,44,45,46)/p+1.
What are the key properties of 2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid?
2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid has a molecular weight of 701.84 g/mol, XLogP of 4.26, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid is sourced from PubChem (CID 59100612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).