N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide

C21H23IN2O — CID 6450284

IUPACN-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide
SMILESCC(=O)N(/C=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccccc1.[I-]
InChIInChI=1S/C21H23N2O.HI/c1-16(24)23(17-10-6-5-7-11-17)15-14-20-21(2,3)18-12-8-9-13-19(18)22(20)4;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyDFSAOQCBUXBCCX-UHFFFAOYSA-M
MW446.33 g/mol
LogP1.26
Rot. Bonds3

About N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide

N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide (PubChem CID 6450284) has the molecular formula C21H23IN2O and a molecular weight of 446.33 g/mol. Its IUPAC name is N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide.

Molecular Properties

Compound NameN-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide
PubChem CID6450284
Molecular FormulaC21H23IN2O
Molecular Weight446.33 g/mol
Exact Mass446.09
IUPAC NameN-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide
SMILESCC(=O)N(/C=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccccc1.[I-]
InChIInChI=1S/C21H23N2O.HI/c1-16(24)23(17-10-6-5-7-11-17)15-14-20-21(2,3)18-12-8-9-13-19(18)22(20)4;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyDFSAOQCBUXBCCX-UHFFFAOYSA-M
XLogP1.26
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine Iodide
CID 16212367
2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride
CID 6540442
1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 613843
1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 1108855
Basic Violet 16
CID 6433480
Ro 5-3438
CID 193319
1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium
CID 5982226
3H-Indolium, 2-(2-(4-((2-cyanoethyl)methylamino)phenyl)ethenyl)-1,3,3-trimethyl-, acetate (1:1)
CID 53441013
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-1-(1-methyl-4-piperidinyl)-5-phenyl-
CID 56658
1-Ethyl-2,3,3-trimethyl-3H-indolium Iodide
CID 9995814
2,3,3-Trimethyl-1-propyl-3H-indolium iodide
CID 16217113
1,1',3,3,3',3'-Hexamethylindotricarbocyanine iodide
CID 89218

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide?
The IUPAC name of N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide (CID 6450284) is N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide.
What is the SMILES notation for N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide?
The canonical SMILES for N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide is CC(=O)N(/C=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccccc1.[I-].
What is the InChIKey of N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide?
The InChIKey is DFSAOQCBUXBCCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2O.HI/c1-16(24)23(17-10-6-5-7-11-17)15-14-20-21(2,3)18-12-8-9-13-19(18)22(20)4;/h5-15H,1-4H3;1H/q+1;/p-1.
What are the key properties of N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide?
N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide has a molecular weight of 446.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide iodide is sourced from PubChem (CID 6450284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).