3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one

C36H47N2O4+ — CID 56634821

IUPAC3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one
SMILESCC1(C)C(=CC2C(=O)C(=CC3=[N+](CCCCCO)c4ccccc4C3(C)C)C2O)N(CCCCCO)c2ccccc21
InChIInChI=1S/C36H47N2O4/c1-35(2)27-15-7-9-17-29(27)37(19-11-5-13-21-39)31(35)23-25-33(41)26(34(25)42)24-32-36(3,4)28-16-8-10-18-30(28)38(32)20-12-6-14-22-40/h7-10,15-18,23-25,33,39-41H,5-6,11-14,19-22H2,1-4H3/q+1
InChIKeyVUSIDZDFDZQUBL-UHFFFAOYSA-N
MW571.78 g/mol
LogP5.56
Rot. Bonds12

About 3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one

3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one (PubChem CID 56634821) has the molecular formula C36H47N2O4+ and a molecular weight of 571.78 g/mol. Its IUPAC name is 3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one
PubChem CID56634821
Molecular FormulaC36H47N2O4+
Molecular Weight571.78 g/mol
Exact Mass571.35
IUPAC Name3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one
SMILESCC1(C)C(=CC2C(=O)C(=CC3=[N+](CCCCCO)c4ccccc4C3(C)C)C2O)N(CCCCCO)c2ccccc21
InChIInChI=1S/C36H47N2O4/c1-35(2)27-15-7-9-17-29(27)37(19-11-5-13-21-39)31(35)23-25-33(41)26(34(25)42)24-32-36(3,4)28-16-8-10-18-30(28)38(32)20-12-6-14-22-40/h7-10,15-18,23-25,33,39-41H,5-6,11-14,19-22H2,1-4H3/q+1
InChIKeyVUSIDZDFDZQUBL-UHFFFAOYSA-N
XLogP5.56
TPSA84.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 173114091
3-[2-[(E,3E)-3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 142174987
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770
4-[[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;methane
CID 157485605
2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate
CID 10463512
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555
3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one
CID 91441626
bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate
CID 159893442
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one?
The IUPAC name of 3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one (CID 56634821) is 3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one.
What is the SMILES notation for 3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one?
The canonical SMILES for 3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one is CC1(C)C(=CC2C(=O)C(=CC3=[N+](CCCCCO)c4ccccc4C3(C)C)C2O)N(CCCCCO)c2ccccc21.
What is the InChIKey of 3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one?
The InChIKey is VUSIDZDFDZQUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N2O4/c1-35(2)27-15-7-9-17-29(27)37(19-11-5-13-21-39)31(35)23-25-33(41)26(34(25)42)24-32-36(3,4)28-16-8-10-18-30(28)38(32)20-12-6-14-22-40/h7-10,15-18,23-25,33,39-41H,5-6,11-14,19-22H2,1-4H3/q+1.
What are the key properties of 3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one?
3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one has a molecular weight of 571.78 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one is sourced from PubChem (CID 56634821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).