2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride

C29H32ClN3O — CID 15154448

IUPAC2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride
SMILESCCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CCO)c2cc3ccccc3cc21.[Cl-]
InChIInChI=1S/C29H32N3O.ClH/c1-5-31-25-19-21-11-6-7-12-22(21)20-26(25)32(17-18-33)28(31)16-10-15-27-29(2,3)23-13-8-9-14-24(23)30(27)4;/h6-16,19-20,33H,5,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyQUJVBTDPUDQNST-UHFFFAOYSA-M
MW474.05 g/mol
LogP2.42
Rot. Bonds5

About 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride

2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride (PubChem CID 15154448) has the molecular formula C29H32ClN3O and a molecular weight of 474.05 g/mol. Its IUPAC name is 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride.

Molecular Properties

Compound Name2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride
PubChem CID15154448
Molecular FormulaC29H32ClN3O
Molecular Weight474.05 g/mol
Exact Mass473.22
IUPAC Name2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride
SMILESCCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CCO)c2cc3ccccc3cc21.[Cl-]
InChIInChI=1S/C29H32N3O.ClH/c1-5-31-25-19-21-11-6-7-12-22(21)20-26(25)32(17-18-33)28(31)16-10-15-27-29(2,3)23-13-8-9-14-24(23)30(27)4;/h6-16,19-20,33H,5,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyQUJVBTDPUDQNST-UHFFFAOYSA-M
XLogP2.42
TPSA32.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol
CID 15154449
5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
CID 59705962
1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole
CID 59071155
3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 2859122
1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
CID 20594921
1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
CID 154853334
1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium
CID 3446881
3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 6997894
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium
CID 4158080
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride?
The IUPAC name of 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride (CID 15154448) is 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride.
What is the SMILES notation for 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride?
The canonical SMILES for 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride is CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CCO)c2cc3ccccc3cc21.[Cl-].
What is the InChIKey of 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride?
The InChIKey is QUJVBTDPUDQNST-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32N3O.ClH/c1-5-31-25-19-21-11-6-7-12-22(21)20-26(25)32(17-18-33)28(31)16-10-15-27-29(2,3)23-13-8-9-14-24(23)30(27)4;/h6-16,19-20,33H,5,17-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride?
2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride has a molecular weight of 474.05 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol chloride is sourced from PubChem (CID 15154448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).