3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole

C33H37N2+ — CID 72646272

IUPAC3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
SMILESCCCCN1C(=CC=Cc2ccc3ccccc3[n+]2CCC)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C33H37N2/c1-5-7-24-35-30-22-20-25-13-8-10-16-28(25)32(30)33(3,4)31(35)18-12-15-27-21-19-26-14-9-11-17-29(26)34(27)23-6-2/h8-22H,5-7,23-24H2,1-4H3/q+1
InChIKeyQNHFMVGIWAIIFD-UHFFFAOYSA-N
MW461.67 g/mol
LogP8.19
Rot. Bonds7

About 3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole

3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole (PubChem CID 72646272) has the molecular formula C33H37N2+ and a molecular weight of 461.67 g/mol. Its IUPAC name is 3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole.

Molecular Properties

Compound Name3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
PubChem CID72646272
Molecular FormulaC33H37N2+
Molecular Weight461.67 g/mol
Exact Mass461.30
IUPAC Name3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
SMILESCCCCN1C(=CC=Cc2ccc3ccccc3[n+]2CCC)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C33H37N2/c1-5-7-24-35-30-22-20-25-13-8-10-16-28(25)32(30)33(3,4)31(35)18-12-15-27-21-19-26-14-9-11-17-29(26)34(27)23-6-2/h8-22H,5-7,23-24H2,1-4H3/q+1
InChIKeyQNHFMVGIWAIIFD-UHFFFAOYSA-N
XLogP8.19
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole with MolForge

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Related Compounds

(2Z)-3-butyl-1,1-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 20627246
3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene
CID 91016408
(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
CID 54604713
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
2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium
CID 59041190
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-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole
CID 122536701
(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
11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
CID 53259770
10-[2-[(E,3Z)-3-[3-(8-carboxyoctyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]decanoic acid
CID 54674346
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
1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane
CID 161495773

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?
The IUPAC name of 3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole (CID 72646272) is 3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole.
What is the SMILES notation for 3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?
The canonical SMILES for 3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole is CCCCN1C(=CC=Cc2ccc3ccccc3[n+]2CCC)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?
The InChIKey is QNHFMVGIWAIIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N2/c1-5-7-24-35-30-22-20-25-13-8-10-16-28(25)32(30)33(3,4)31(35)18-12-15-27-21-19-26-14-9-11-17-29(26)34(27)23-6-2/h8-22H,5-7,23-24H2,1-4H3/q+1.
What are the key properties of 3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?
3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole has a molecular weight of 461.67 g/mol, XLogP of 8.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole is sourced from PubChem (CID 72646272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).