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]

C49H55N2+ — CID 58434312

IUPAC3-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]
SMILESCCCN1/C(=C/C=C/C=C/C=C/C=C/C2=[N+](CCC)c3ccc4ccccc4c3C23CCCCC3)C2(CCCCC2)c2c1ccc1ccccc21
InChIInChI=1S/C49H55N2/c1-3-36-50-42-30-28-38-22-14-16-24-40(38)46(42)48(32-18-10-19-33-48)44(50)26-12-8-6-5-7-9-13-27-45-49(34-20-11-21-35-49)47-41-25-17-15-23-39(41)29-31-43(47)51(45)37-4-2/h5-9,12-17,22-31H,3-4,10-11,18-21,32-37H2,1-2H3/q+1
InChIKeyKLBXVGNILOVJNL-UHFFFAOYSA-N
MW671.99 g/mol
LogP12.94
Rot. Bonds9

About 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]

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] (PubChem CID 58434312) has the molecular formula C49H55N2+ and a molecular weight of 671.99 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name3-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]
PubChem CID58434312
Molecular FormulaC49H55N2+
Molecular Weight671.99 g/mol
Exact Mass671.44
IUPAC Name3-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]
SMILESCCCN1/C(=C/C=C/C=C/C=C/C=C/C2=[N+](CCC)c3ccc4ccccc4c3C23CCCCC3)C2(CCCCC2)c2c1ccc1ccccc21
InChIInChI=1S/C49H55N2/c1-3-36-50-42-30-28-38-22-14-16-24-40(38)46(42)48(32-18-10-19-33-48)44(50)26-12-8-6-5-7-9-13-27-45-49(34-20-11-21-35-49)47-41-25-17-15-23-39(41)29-31-43(47)51(45)37-4-2/h5-9,12-17,22-31H,3-4,10-11,18-21,32-37H2,1-2H3/q+1
InChIKeyKLBXVGNILOVJNL-UHFFFAOYSA-N
XLogP12.94
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.99
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole
CID 123796792
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
(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
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
(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-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-fluorocyclohexen-1-yl]ethenyl]-3-propylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 59657108
acetaldehyde;formaldehyde;(2Z)-3-hexyl-2-[(2E,4E,6E)-7-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indole
CID 144810967
1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium
CID 72562953
(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 58151702
2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 76689767
3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol
CID 177398297
(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]
CID 58058160

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CCCN1/C(=C/C=C/C=C/C=C/C=C/C2=[N+](CCC)c3ccc4ccccc4c3C23CCCCC3)C2(CCCCC2)c2c1ccc1ccccc21.
What is the InChIKey of 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]?
The InChIKey is KLBXVGNILOVJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N2/c1-3-36-50-42-30-28-38-22-14-16-24-40(38)46(42)48(32-18-10-19-33-48)44(50)26-12-8-6-5-7-9-13-27-45-49(34-20-11-21-35-49)47-41-25-17-15-23-39(41)29-31-43(47)51(45)37-4-2/h5-9,12-17,22-31H,3-4,10-11,18-21,32-37H2,1-2H3/q+1.
What are the key properties of 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]?
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] has a molecular weight of 671.99 g/mol, XLogP of 12.94, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 58434312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).