dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium

C63H83N6O2+3 — CID 157223364

IUPACdimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium
SMILESCN1C(=CC=[N+](C)C)C2(CCCCC2)c2ccccc21.CN1C(=CC=[N+]2CCOCC2)C2(CCCCC2)c2ccccc21.C[N+](C)=CC=C1N(CCOc2ccccc2)c2ccccc2C12CCCCC2
InChIInChI=1S/C25H31N2O.C20H27N2O.C18H25N2/c1-26(2)18-15-24-25(16-9-4-10-17-25)22-13-7-8-14-23(22)27(24)19-20-28-21-11-5-3-6-12-21;1-21-18-8-4-3-7-17(18)20(10-5-2-6-11-20)19(21)9-12-22-13-15-23-16-14-22;1-19(2)14-11-17-18(12-7-4-8-13-18)15-9-5-6-10-16(15)20(17)3/h3,5-8,11-15,18H,4,9-10,16-17,19-20H2,1-2H3;3-4,7-9,12H,2,5-6,10-11,13-16H2,1H3;5-6,9-11,14H,4,7-8,12-13H2,1-3H3/q3*+1
InChIKeyATGHADADQFZAKM-UHFFFAOYSA-N
MW956.40 g/mol
LogP11.92
Rot. Bonds7

About dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium

dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium (PubChem CID 157223364) has the molecular formula C63H83N6O2+3 and a molecular weight of 956.40 g/mol. Its IUPAC name is dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium.

Molecular Properties

Compound Namedimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium
PubChem CID157223364
Molecular FormulaC63H83N6O2+3
Molecular Weight956.40 g/mol
Exact Mass955.66
IUPAC Namedimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium
SMILESCN1C(=CC=[N+](C)C)C2(CCCCC2)c2ccccc21.CN1C(=CC=[N+]2CCOCC2)C2(CCCCC2)c2ccccc21.C[N+](C)=CC=C1N(CCOc2ccccc2)c2ccccc2C12CCCCC2
InChIInChI=1S/C25H31N2O.C20H27N2O.C18H25N2/c1-26(2)18-15-24-25(16-9-4-10-17-25)22-13-7-8-14-23(22)27(24)19-20-28-21-11-5-3-6-12-21;1-21-18-8-4-3-7-17(18)20(10-5-2-6-11-20)19(21)9-12-22-13-15-23-16-14-22;1-19(2)14-11-17-18(12-7-4-8-13-18)15-9-5-6-10-16(15)20(17)3/h3,5-8,11-15,18H,4,9-10,16-17,19-20H2,1-2H3;3-4,7-9,12H,2,5-6,10-11,13-16H2,1H3;5-6,9-11,14H,4,7-8,12-13H2,1-3H3/q3*+1
InChIKeyATGHADADQFZAKM-UHFFFAOYSA-N
XLogP11.92
TPSA37.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.40
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium with MolForge

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Related Compounds

1-ethyl-1'-(2-phenoxyethyl)spiro[2H-indole-3,4'-piperidine]
CID 70594328
(2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indole
CID 58160807
2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]
CID 58160837
3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium
CID 58160839
3,3-Dibenzyl-2-[3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indole
CID 76689735
2'-[3-[5'-Methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]
CID 76689764
3-Benzyl-2-[3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium
CID 76689766
3-Benzyl-2-[3-[3-benzyl-3,5-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium;3-benzyl-2-[3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium;3,3-dibenzyl-2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(3-methylbutyl)indole
CID 157084387
3,3-Dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)-2-[3-[3,3,5-trimethyl-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]indol-1-ium
CID 157501680
tris(N-(4-methoxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine);phosphoric acid
CID 170842340
thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline
CID 170854398
4-[(4Z)-3-(4-methoxyphenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-yl]morpholine
CID 5859420

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium?
The IUPAC name of dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium (CID 157223364) is dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium.
What is the SMILES notation for dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium?
The canonical SMILES for dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium is CN1C(=CC=[N+](C)C)C2(CCCCC2)c2ccccc21.CN1C(=CC=[N+]2CCOCC2)C2(CCCCC2)c2ccccc21.C[N+](C)=CC=C1N(CCOc2ccccc2)c2ccccc2C12CCCCC2.
What is the InChIKey of dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium?
The InChIKey is ATGHADADQFZAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N2O.C20H27N2O.C18H25N2/c1-26(2)18-15-24-25(16-9-4-10-17-25)22-13-7-8-14-23(22)27(24)19-20-28-21-11-5-3-6-12-21;1-21-18-8-4-3-7-17(18)20(10-5-2-6-11-20)19(21)9-12-22-13-15-23-16-14-22;1-19(2)14-11-17-18(12-7-4-8-13-18)15-9-5-6-10-16(15)20(17)3/h3,5-8,11-15,18H,4,9-10,16-17,19-20H2,1-2H3;3-4,7-9,12H,2,5-6,10-11,13-16H2,1H3;5-6,9-11,14H,4,7-8,12-13H2,1-3H3/q3*+1.
What are the key properties of dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium?
dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium has a molecular weight of 956.40 g/mol, XLogP of 11.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium is sourced from PubChem (CID 157223364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).