N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride

C23H29ClN2 — CID 6433480

IUPACN,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[Cl-]
InChIInChI=1S/C23H29N2.ClH/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5;/h8-17H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyPKALEBFTSZCHGU-UHFFFAOYSA-M
MW368.95 g/mol
LogP2.26
Rot. Bonds5

About N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride

N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride (PubChem CID 6433480) has the molecular formula C23H29ClN2 and a molecular weight of 368.95 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
PubChem CID6433480
Molecular FormulaC23H29ClN2
Molecular Weight368.95 g/mol
Exact Mass368.20
IUPAC NameN,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[Cl-]
InChIInChI=1S/C23H29N2.ClH/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5;/h8-17H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyPKALEBFTSZCHGU-UHFFFAOYSA-M
XLogP2.26
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.95
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
The IUPAC name of N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride (CID 6433480) is N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride.
What is the SMILES notation for N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
The canonical SMILES for N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride is CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[Cl-].
What is the InChIKey of N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
The InChIKey is PKALEBFTSZCHGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29N2.ClH/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5;/h8-17H,6-7H2,1-5H3;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride?
N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride has a molecular weight of 368.95 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride is sourced from PubChem (CID 6433480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).