[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium

C39H52N3O+ — CID 158701698

IUPAC[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
SMILESCCCN1C(=CC=C2CCCC(=C\C=C3\N(CCC)c4ccccc4C3(C)C)/C2=[N+](\C)CCO)C(C)(C)c2ccccc21
InChIInChI=1S/C39H52N3O/c1-8-25-41-33-19-12-10-17-31(33)38(3,4)35(41)23-21-29-15-14-16-30(37(29)40(7)27-28-43)22-24-36-39(5,6)32-18-11-13-20-34(32)42(36)26-9-2/h10-13,17-24,43H,8-9,14-16,25-28H2,1-7H3/q+1
InChIKeySHNWOIDNWIEJGY-UHFFFAOYSA-N
MW578.87 g/mol
LogP8.28
Rot. Bonds8

About [(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium

[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium (PubChem CID 158701698) has the molecular formula C39H52N3O+ and a molecular weight of 578.87 g/mol. Its IUPAC name is [(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
PubChem CID158701698
Molecular FormulaC39H52N3O+
Molecular Weight578.87 g/mol
Exact Mass578.41
IUPAC Name[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
SMILESCCCN1C(=CC=C2CCCC(=C\C=C3\N(CCC)c4ccccc4C3(C)C)/C2=[N+](\C)CCO)C(C)(C)c2ccccc21
InChIInChI=1S/C39H52N3O/c1-8-25-41-33-19-12-10-17-31(33)38(3,4)35(41)23-21-29-15-14-16-30(37(29)40(7)27-28-43)22-24-36-39(5,6)32-18-11-13-20-34(32)42(36)26-9-2/h10-13,17-24,43H,8-9,14-16,25-28H2,1-7H3/q+1
InChIKeySHNWOIDNWIEJGY-UHFFFAOYSA-N
XLogP8.28
TPSA29.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.87
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
CID 159451154
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium
CID 123492892
8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide
CID 158701697
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]propan-1-ol
CID 157205131
(2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole
CID 58709316
dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate
CID 154726459
2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol
CID 54480213
N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide
CID 164936691
benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium
CID 123987291
(2E)-2-[(2E)-2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole perchlorate
CID 171129871

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium?
The IUPAC name of [(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium (CID 158701698) is [(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for [(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium?
The canonical SMILES for [(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium is CCCN1C(=CC=C2CCCC(=C\C=C3\N(CCC)c4ccccc4C3(C)C)/C2=[N+](\C)CCO)C(C)(C)c2ccccc21.
What is the InChIKey of [(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium?
The InChIKey is SHNWOIDNWIEJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N3O/c1-8-25-41-33-19-12-10-17-31(33)38(3,4)35(41)23-21-29-15-14-16-30(37(29)40(7)27-28-43)22-24-36-39(5,6)32-18-11-13-20-34(32)42(36)26-9-2/h10-13,17-24,43H,8-9,14-16,25-28H2,1-7H3/q+1.
What are the key properties of [(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium?
[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium has a molecular weight of 578.87 g/mol, XLogP of 8.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 158701698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).