(2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate

C38H42N2O12S2-2 — CID 23596617

IUPAC(2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC1(C)C(C=C2C(=O)C(/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2[O-])=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C38H44N2O12S2/c1-37(2)27-19-23(53(47,48)49)13-15-29(27)39(17-9-5-7-11-33(41)42)31(37)21-25-35(45)26(36(25)46)22-32-38(3,4)28-20-24(54(50,51)52)14-16-30(28)40(32)18-10-6-8-12-34(43)44/h13-16,19-22H,5-12,17-18H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52)/p-2
InChIKeyNWQQZXCYZYTGGV-UHFFFAOYSA-L
MW782.89 g/mol
LogP3.97
Rot. Bonds16

About (2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate

(2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 23596617) has the molecular formula C38H42N2O12S2-2 and a molecular weight of 782.89 g/mol. Its IUPAC name is (2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

Compound Name(2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate
PubChem CID23596617
Molecular FormulaC38H42N2O12S2-2
Molecular Weight782.89 g/mol
Exact Mass782.22
IUPAC Name(2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC1(C)C(C=C2C(=O)C(/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2[O-])=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C38H44N2O12S2/c1-37(2)27-19-23(53(47,48)49)13-15-29(27)39(17-9-5-7-11-33(41)42)31(37)21-25-35(45)26(36(25)46)22-32-38(3,4)28-20-24(54(50,51)52)14-16-30(28)40(32)18-10-6-8-12-34(43)44/h13-16,19-22H,5-12,17-18H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52)/p-2
InChIKeyNWQQZXCYZYTGGV-UHFFFAOYSA-L
XLogP3.97
TPSA235.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.89
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

Cy5 NHS Ester
CID 126969923
DY-630
CID 87965957
3H-Indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)
CID 15460419
2-(3-(1-carboxypentyl-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-propenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3h-indolium hydroxide, inner salt
CID 145712316
3h-indolium, 2-((1e,3e,5e)-5-(1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-1,3-pentadien-1-yl)-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt
CID 145712318
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
CID 168278886
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 168281998
2-((1E,3E)-3-(1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91811029
2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91827770
Sulfo-Cyanine 3 Carboxylic Acid
CID 126969904
C31H38N2O8S2
CID 176447594
1-(5-Carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 3508171

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?
The IUPAC name of (2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate (CID 23596617) is (2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate.
What is the SMILES notation for (2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?
The canonical SMILES for (2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate is CC1(C)C(C=C2C(=O)C(/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2[O-])=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.
What is the InChIKey of (2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?
The InChIKey is NWQQZXCYZYTGGV-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H44N2O12S2/c1-37(2)27-19-23(53(47,48)49)13-15-29(27)39(17-9-5-7-11-33(41)42)31(37)21-25-35(45)26(36(25)46)22-32-38(3,4)28-20-24(54(50,51)52)14-16-30(28)40(32)18-10-6-8-12-34(43)44/h13-16,19-22H,5-12,17-18H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52)/p-2.
What are the key properties of (2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?
(2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 782.89 g/mol, XLogP of 3.97, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 23596617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).