2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

C113H163N6O2+3 — CID 91242497

IUPAC2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
SMILESCCCCCCCCCCCCCCCCC(C)N1C(=CC=CC2=[N+](C(C)CCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCCC)Oc2ccccc21.CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C59H97N2.C29H37N2O2.C25H29N2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-50(3)60-54-46-39-37-44-52(54)58(5,6)56(60)48-41-49-57-59(7,8)53-45-38-40-47-55(53)61(57)51(4)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2;1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6/h37-41,44-51H,9-36,42-43H2,1-8H3;9-12,15-21H,3-8,13-14,22-23H2,1-2H3;7-17H,1-6H3/q3*+1
InChIKeyYFHWTMWKIBWCNH-UHFFFAOYSA-N
MW1637.59 g/mol
LogP32.02
Rot. Bonds48

About 2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (PubChem CID 91242497) has the molecular formula C113H163N6O2+3 and a molecular weight of 1637.59 g/mol. Its IUPAC name is 2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

Molecular Properties

Compound Name2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
PubChem CID91242497
Molecular FormulaC113H163N6O2+3
Molecular Weight1637.59 g/mol
Exact Mass1636.28
IUPAC Name2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
SMILESCCCCCCCCCCCCCCCCC(C)N1C(=CC=CC2=[N+](C(C)CCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCCC)Oc2ccccc21.CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C59H97N2.C29H37N2O2.C25H29N2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-50(3)60-54-46-39-37-44-52(54)58(5,6)56(60)48-41-49-57-59(7,8)53-45-38-40-47-55(53)61(57)51(4)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2;1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6/h37-41,44-51H,9-36,42-43H2,1-8H3;9-12,15-21H,3-8,13-14,22-23H2,1-2H3;7-17H,1-6H3/q3*+1
InChIKeyYFHWTMWKIBWCNH-UHFFFAOYSA-N
XLogP32.02
TPSA41.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001637.59
LogP ≤ 532.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?
The IUPAC name of 2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (CID 91242497) is 2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.
What is the SMILES notation for 2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?
The canonical SMILES for 2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is CCCCCCCCCCCCCCCCC(C)N1C(=CC=CC2=[N+](C(C)CCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCCC)Oc2ccccc21.CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?
The InChIKey is YFHWTMWKIBWCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H97N2.C29H37N2O2.C25H29N2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-50(3)60-54-46-39-37-44-52(54)58(5,6)56(60)48-41-49-57-59(7,8)53-45-38-40-47-55(53)61(57)51(4)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2;1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6/h37-41,44-51H,9-36,42-43H2,1-8H3;9-12,15-21H,3-8,13-14,22-23H2,1-2H3;7-17H,1-6H3/q3*+1.
What are the key properties of 2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?
2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole has a molecular weight of 1637.59 g/mol, XLogP of 32.02, 48 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethyl-1-octadecan-2-ylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindole;3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is sourced from PubChem (CID 91242497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).