2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene

C33H40N3O2+ — CID 143113003

IUPAC2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene
SMILESC=CC[N+](=O)[O-].CCCCN1C(=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C30H35N2.C3H5NO2/c1-7-8-19-32-24-16-12-11-15-23(24)29(2,3)27(32)20-26-30(4,5)28-22-14-10-9-13-21(22)17-18-25(28)31(26)6;1-2-3-4(5)6/h9-18,20H,7-8,19H2,1-6H3;2H,1,3H2/q+1;
InChIKeyQDTMNQOWHLIYNG-UHFFFAOYSA-N
MW510.70 g/mol
LogP7.78
Rot. Bonds6

About 2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene

2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene (PubChem CID 143113003) has the molecular formula C33H40N3O2+ and a molecular weight of 510.70 g/mol. Its IUPAC name is 2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene.

Molecular Properties

Compound Name2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene
PubChem CID143113003
Molecular FormulaC33H40N3O2+
Molecular Weight510.70 g/mol
Exact Mass510.31
IUPAC Name2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene
SMILESC=CC[N+](=O)[O-].CCCCN1C(=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C30H35N2.C3H5NO2/c1-7-8-19-32-24-16-12-11-15-23(24)29(2,3)27(32)20-26-30(4,5)28-22-14-10-9-13-21(22)17-18-25(28)31(26)6;1-2-3-4(5)6/h9-18,20H,7-8,19H2,1-6H3;2H,1,3H2/q+1;
InChIKeyQDTMNQOWHLIYNG-UHFFFAOYSA-N
XLogP7.78
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide
CID 161148865
(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
(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 58421179
3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide
CID 89314824
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)-1,1-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
3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
CID 59898916
3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium
CID 89078755
1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one
CID 59207695
(2Z)-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;1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(2E,4E)-5-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;chloride;triperchlorate
CID 158972867
6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
CID 74408730
(5Z)-5-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1-dimethyl-3-octylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 59687361

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene?
The IUPAC name of 2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene (CID 143113003) is 2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene.
What is the SMILES notation for 2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene?
The canonical SMILES for 2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene is C=CC[N+](=O)[O-].CCCCN1C(=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene?
The InChIKey is QDTMNQOWHLIYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N2.C3H5NO2/c1-7-8-19-32-24-16-12-11-15-23(24)29(2,3)27(32)20-26-30(4,5)28-22-14-10-9-13-21(22)17-18-25(28)31(26)6;1-2-3-4(5)6/h9-18,20H,7-8,19H2,1-6H3;2H,1,3H2/q+1;.
What are the key properties of 2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene?
2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene has a molecular weight of 510.70 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene is sourced from PubChem (CID 143113003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).