3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium

C28H35N2S+ — CID 58160815

IUPAC3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCCN1/C(=C/C=C/C2=[N+](CC)CCS2)C2(CCCCC2)c2c1ccc1ccccc21
InChIInChI=1S/C28H35N2S/c1-3-19-30-24-16-15-22-11-6-7-12-23(22)27(24)28(17-8-5-9-18-28)25(30)13-10-14-26-29(4-2)20-21-31-26/h6-7,10-16H,3-5,8-9,17-21H2,1-2H3/q+1
InChIKeyHTMVPJYQUNYZRD-UHFFFAOYSA-N
MW431.67 g/mol
LogP6.89
Rot. Bonds5

About 3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium

3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 58160815) has the molecular formula C28H35N2S+ and a molecular weight of 431.67 g/mol. Its IUPAC name is 3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID58160815
Molecular FormulaC28H35N2S+
Molecular Weight431.67 g/mol
Exact Mass431.25
IUPAC Name3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCCN1/C(=C/C=C/C2=[N+](CC)CCS2)C2(CCCCC2)c2c1ccc1ccccc21
InChIInChI=1S/C28H35N2S/c1-3-19-30-24-16-15-22-11-6-7-12-23(22)27(24)28(17-8-5-9-18-28)25(30)13-10-14-26-29(4-2)20-21-31-26/h6-7,10-16H,3-5,8-9,17-21H2,1-2H3/q+1
InChIKeyHTMVPJYQUNYZRD-UHFFFAOYSA-N
XLogP6.89
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium with MolForge

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Related Compounds

2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 58160827
3-propyl-2-[(1E,3E,5E,7E,9E)-9-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 58434312
(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]
CID 58058160
2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 76689810
3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium
CID 76689794
3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 76785159
2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 76689803
carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)
CID 162292008
(2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]
CID 58434261
2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 72531130
2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]
CID 58771702
(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane
CID 171840911

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium (CID 58160815) is 3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium is CCCN1/C(=C/C=C/C2=[N+](CC)CCS2)C2(CCCCC2)c2c1ccc1ccccc21.
What is the InChIKey of 3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is HTMVPJYQUNYZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N2S/c1-3-19-30-24-16-15-22-11-6-7-12-23(22)27(24)28(17-8-5-9-18-28)25(30)13-10-14-26-29(4-2)20-21-31-26/h6-7,10-16H,3-5,8-9,17-21H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium?
3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 431.67 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 58160815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).