(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium

C36H51N4O9S2+ — CID 162129777

IUPAC(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium
SMILESCC1(C)/C(=C/C=C/C=C/c2nc3c(ccc[n+]3CCCS(=O)(=O)O)o2)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CC[NH+](CC)CC
InChIInChI=1S/C30H35N3O9S2.C6H15N/c1-30(2)23-21-22(44(39,40)41)15-16-24(23)33(19-8-4-7-14-28(34)35)26(30)12-5-3-6-13-27-31-29-25(42-27)11-9-17-32(29)18-10-20-43(36,37)38;1-4-7(5-2)6-3/h3,5-6,9,11-13,15-17,21H,4,7-8,10,14,18-20H2,1-2H3,(H2-,34,35,36,37,38,39,40,41);4-6H2,1-3H3/p+1
InChIKeyZIMYNQSOIPSYQD-UHFFFAOYSA-O
MW747.96 g/mol
LogP4.12
Rot. Bonds17

About (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium

(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium (PubChem CID 162129777) has the molecular formula C36H51N4O9S2+ and a molecular weight of 747.96 g/mol. Its IUPAC name is (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium.

Molecular Properties

Compound Name(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium
PubChem CID162129777
Molecular FormulaC36H51N4O9S2+
Molecular Weight747.96 g/mol
Exact Mass747.31
IUPAC Name(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium
SMILESCC1(C)/C(=C/C=C/C=C/c2nc3c(ccc[n+]3CCCS(=O)(=O)O)o2)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CC[NH+](CC)CC
InChIInChI=1S/C30H35N3O9S2.C6H15N/c1-30(2)23-21-22(44(39,40)41)15-16-24(23)33(19-8-4-7-14-28(34)35)26(30)12-5-3-6-13-27-31-29-25(42-27)11-9-17-32(29)18-10-20-43(36,37)38;1-4-7(5-2)6-3/h3,5-6,9,11-13,15-17,21H,4,7-8,10,14,18-20H2,1-2H3,(H2-,34,35,36,37,38,39,40,41);4-6H2,1-3H3/p+1
InChIKeyZIMYNQSOIPSYQD-UHFFFAOYSA-O
XLogP4.12
TPSA186.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.96
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium with MolForge

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Related Compounds

1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 23586376
6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 74066560
6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303807
(2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
CID 168842502
sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 118987355
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 160870460
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
CID 74066547
1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 162044711

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium?
The IUPAC name of (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium (CID 162129777) is (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium.
What is the SMILES notation for (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium?
The canonical SMILES for (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium is CC1(C)/C(=C/C=C/C=C/c2nc3c(ccc[n+]3CCCS(=O)(=O)O)o2)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CC[NH+](CC)CC.
What is the InChIKey of (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium?
The InChIKey is ZIMYNQSOIPSYQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H35N3O9S2.C6H15N/c1-30(2)23-21-22(44(39,40)41)15-16-24(23)33(19-8-4-7-14-28(34)35)26(30)12-5-3-6-13-27-31-29-25(42-27)11-9-17-32(29)18-10-20-43(36,37)38;1-4-7(5-2)6-3/h3,5-6,9,11-13,15-17,21H,4,7-8,10,14,18-20H2,1-2H3,(H2-,34,35,36,37,38,39,40,41);4-6H2,1-3H3/p+1.
What are the key properties of (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium?
(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium has a molecular weight of 747.96 g/mol, XLogP of 4.12, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium is sourced from PubChem (CID 162129777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).