1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium

C30H38N3O3+ — CID 72606771

IUPAC1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium
SMILESCCCC[N+]1=C(C=CC=C2N(CC)c3ccc(OC)cc3C2(C)C)C(C)(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C30H38N3O3/c1-8-10-18-32-26-16-14-21(33(34)35)19-23(26)29(3,4)28(32)13-11-12-27-30(5,6)24-20-22(36-7)15-17-25(24)31(27)9-2/h11-17,19-20H,8-10,18H2,1-7H3/q+1
InChIKeyVRIZIVOJGCLQHJ-UHFFFAOYSA-N
MW488.65 g/mol
LogP7.04
Rot. Bonds8

About 1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium

1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium (PubChem CID 72606771) has the molecular formula C30H38N3O3+ and a molecular weight of 488.65 g/mol. Its IUPAC name is 1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium.

Molecular Properties

Compound Name1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium
PubChem CID72606771
Molecular FormulaC30H38N3O3+
Molecular Weight488.65 g/mol
Exact Mass488.29
IUPAC Name1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium
SMILESCCCC[N+]1=C(C=CC=C2N(CC)c3ccc(OC)cc3C2(C)C)C(C)(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C30H38N3O3/c1-8-10-18-32-26-16-14-21(33(34)35)19-23(26)29(3,4)28(32)13-11-12-27-30(5,6)24-20-22(36-7)15-17-25(24)31(27)9-2/h11-17,19-20H,8-10,18H2,1-7H3/q+1
InChIKeyVRIZIVOJGCLQHJ-UHFFFAOYSA-N
XLogP7.04
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium
CID 161410432
3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 122534672
(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
CID 24895926
potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 72779063
(2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole
CID 23311992
2-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(Z)-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 90698015
6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 58723009
1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol
CID 73299972
(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide
CID 118731721
2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 173381676
(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole
CID 59042800
(2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 177452623

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium?
The IUPAC name of 1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium (CID 72606771) is 1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium.
What is the SMILES notation for 1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium?
The canonical SMILES for 1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium is CCCC[N+]1=C(C=CC=C2N(CC)c3ccc(OC)cc3C2(C)C)C(C)(C)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium?
The InChIKey is VRIZIVOJGCLQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N3O3/c1-8-10-18-32-26-16-14-21(33(34)35)19-23(26)29(3,4)28(32)13-11-12-27-30(5,6)24-20-22(36-7)15-17-25(24)31(27)9-2/h11-17,19-20H,8-10,18H2,1-7H3/q+1.
What are the key properties of 1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium?
1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium has a molecular weight of 488.65 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium is sourced from PubChem (CID 72606771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).