2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]

C50H55N2+ — CID 59006042

IUPAC2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
SMILESC[N+]1=C(/C=C/C=C2/N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C2(CCCCC2)c2c1ccc1ccccc21
InChIInChI=1S/C50H55N2/c1-49(36-38-21-5-3-6-22-38)45(52(35-16-13-20-37-18-7-8-19-37)44-32-30-39-23-9-11-25-41(39)47(44)49)27-17-28-46-50(33-14-4-15-34-50)48-42-26-12-10-24-40(42)29-31-43(48)51(46)2/h3,5-6,9-12,17,21-32,37H,4,7-8,13-16,18-20,33-36H2,1-2H3/q+1
InChIKeyYHKDABLKOREZAM-UHFFFAOYSA-N
MW684.00 g/mol
LogP12.74
Rot. Bonds9

About 2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]

2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] (PubChem CID 59006042) has the molecular formula C50H55N2+ and a molecular weight of 684.00 g/mol. Its IUPAC name is 2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane].

Molecular Properties

Compound Name2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
PubChem CID59006042
Molecular FormulaC50H55N2+
Molecular Weight684.00 g/mol
Exact Mass683.44
IUPAC Name2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
SMILESC[N+]1=C(/C=C/C=C2/N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C2(CCCCC2)c2c1ccc1ccccc21
InChIInChI=1S/C50H55N2/c1-49(36-38-21-5-3-6-22-38)45(52(35-16-13-20-37-18-7-8-19-37)44-32-30-39-23-9-11-25-41(39)47(44)49)27-17-28-46-50(33-14-4-15-34-50)48-42-26-12-10-24-40(42)29-31-43(48)51(46)2/h3,5-6,9-12,17,21-32,37H,4,7-8,13-16,18-20,33-36H2,1-2H3/q+1
InChIKeyYHKDABLKOREZAM-UHFFFAOYSA-N
XLogP12.74
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.00
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[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-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+))
CID 162276759
2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate
CID 158275963
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
1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 135742372
3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid
CID 72526399
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
(2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole
CID 59006066
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-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
CID 89424776
1-benzyl-1-[4-[1-benzyl-2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
CID 123265437
3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 72526393
2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]
CID 76584430

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?
The IUPAC name of 2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] (CID 59006042) is 2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane].
What is the SMILES notation for 2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?
The canonical SMILES for 2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] is C[N+]1=C(/C=C/C=C2/N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C2(CCCCC2)c2c1ccc1ccccc21.
What is the InChIKey of 2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?
The InChIKey is YHKDABLKOREZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N2/c1-49(36-38-21-5-3-6-22-38)45(52(35-16-13-20-37-18-7-8-19-37)44-32-30-39-23-9-11-25-41(39)47(44)49)27-17-28-46-50(33-14-4-15-34-50)48-42-26-12-10-24-40(42)29-31-43(48)51(46)2/h3,5-6,9-12,17,21-32,37H,4,7-8,13-16,18-20,33-36H2,1-2H3/q+1.
What are the key properties of 2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?
2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] has a molecular weight of 684.00 g/mol, XLogP of 12.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] is sourced from PubChem (CID 59006042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).