(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]

C27H36N3+ — CID 58058160

IUPAC(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]
SMILESCCCN1/C(=C/C2=[N+](C)CCN2CC)C2(CCCCC2)c2c1ccc1ccccc21
InChIInChI=1S/C27H36N3/c1-4-17-30-23-14-13-21-11-7-8-12-22(21)26(23)27(15-9-6-10-16-27)24(30)20-25-28(3)18-19-29(25)5-2/h7-8,11-14,20H,4-6,9-10,15-19H2,1-3H3/q+1
InChIKeyYLBBXEAERXYUNV-UHFFFAOYSA-N
MW402.61 g/mol
LogP5.53
Rot. Bonds4

About (2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]

(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane] (PubChem CID 58058160) has the molecular formula C27H36N3+ and a molecular weight of 402.61 g/mol. Its IUPAC name is (2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane].

Molecular Properties

Compound Name(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]
PubChem CID58058160
Molecular FormulaC27H36N3+
Molecular Weight402.61 g/mol
Exact Mass402.29
IUPAC Name(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]
SMILESCCCN1/C(=C/C2=[N+](C)CCN2CC)C2(CCCCC2)c2c1ccc1ccccc21
InChIInChI=1S/C27H36N3/c1-4-17-30-23-14-13-21-11-7-8-12-22(21)26(23)27(15-9-6-10-16-27)24(30)20-25-28(3)18-19-29(25)5-2/h7-8,11-14,20H,4-6,9-10,15-19H2,1-3H3/q+1
InChIKeyYLBBXEAERXYUNV-UHFFFAOYSA-N
XLogP5.53
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.61
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one
CID 58058152
2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane]
CID 145242600
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
(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-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 58434266
(2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde
CID 155448368
(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
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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]?
The IUPAC name of (2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane] (CID 58058160) is (2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane].
What is the SMILES notation for (2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]?
The canonical SMILES for (2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane] is CCCN1/C(=C/C2=[N+](C)CCN2CC)C2(CCCCC2)c2c1ccc1ccccc21.
What is the InChIKey of (2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]?
The InChIKey is YLBBXEAERXYUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N3/c1-4-17-30-23-14-13-21-11-7-8-12-22(21)26(23)27(15-9-6-10-16-27)24(30)20-25-28(3)18-19-29(25)5-2/h7-8,11-14,20H,4-6,9-10,15-19H2,1-3H3/q+1.
What are the key properties of (2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]?
(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane] has a molecular weight of 402.61 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane] is sourced from PubChem (CID 58058160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).