6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one

C44H62N3O7+ — CID 58177651

IUPAC6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one
SMILESC[N+]1=C(/C=C/C=C2/N(CCCCC(=O)CC3CCC(NCCOC4OC(CO)C(O)C(O)C4O)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C44H62N3O7/c1-43(2)32-14-6-8-16-34(32)46(5)37(43)18-12-19-38-44(3,4)33-15-7-9-17-35(33)47(38)25-11-10-13-31(49)27-29-20-22-30(23-21-29)45-24-26-53-42-41(52)40(51)39(50)36(28-48)54-42/h6-9,12,14-19,29-30,36,39-42,45,48,50-52H,10-11,13,20-28H2,1-5H3/q+1
InChIKeyZSWJNZRNWROEPZ-UHFFFAOYSA-N
MW744.99 g/mol
LogP5.02
Rot. Bonds15

About 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one

6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one (PubChem CID 58177651) has the molecular formula C44H62N3O7+ and a molecular weight of 744.99 g/mol. Its IUPAC name is 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one.

Molecular Properties

Compound Name6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one
PubChem CID58177651
Molecular FormulaC44H62N3O7+
Molecular Weight744.99 g/mol
Exact Mass744.46
IUPAC Name6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one
SMILESC[N+]1=C(/C=C/C=C2/N(CCCCC(=O)CC3CCC(NCCOC4OC(CO)C(O)C(O)C4O)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C44H62N3O7/c1-43(2)32-14-6-8-16-34(32)46(5)37(43)18-12-19-38-44(3,4)33-15-7-9-17-35(33)47(38)25-11-10-13-31(49)27-29-20-22-30(23-21-29)45-24-26-53-42-41(52)40(51)39(50)36(28-48)54-42/h6-9,12,14-19,29-30,36,39-42,45,48,50-52H,10-11,13,20-28H2,1-5H3/q+1
InChIKeyZSWJNZRNWROEPZ-UHFFFAOYSA-N
XLogP5.02
TPSA134.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.99
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

Analyze 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one with MolForge

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Related Compounds

5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]pentanamide
CID 25074400
5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide
CID 176801785
[6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate
CID 161047350
4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine
CID 138706340
9-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-2-methylnonan-3-one
CID 166713038
6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433
6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide
CID 176519688
[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 169450127
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one
CID 144904999
[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]azanium dichloride
CID 167994860
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]hexanamide
CID 140897362
N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride
CID 134330209

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one?
The IUPAC name of 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one (CID 58177651) is 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one.
What is the SMILES notation for 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one?
The canonical SMILES for 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one is C[N+]1=C(/C=C/C=C2/N(CCCCC(=O)CC3CCC(NCCOC4OC(CO)C(O)C(O)C4O)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one?
The InChIKey is ZSWJNZRNWROEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N3O7/c1-43(2)32-14-6-8-16-34(32)46(5)37(43)18-12-19-38-44(3,4)33-15-7-9-17-35(33)47(38)25-11-10-13-31(49)27-29-20-22-30(23-21-29)45-24-26-53-42-41(52)40(51)39(50)36(28-48)54-42/h6-9,12,14-19,29-30,36,39-42,45,48,50-52H,10-11,13,20-28H2,1-5H3/q+1.
What are the key properties of 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one?
6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one has a molecular weight of 744.99 g/mol, XLogP of 5.02, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-1-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]cyclohexyl]hexan-2-one is sourced from PubChem (CID 58177651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).