N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline

C22H23Cl2N2+ — CID 3378359

IUPACN,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
SMILESC[n+]1ccc(C=Cc2ccc(N(CCCl)CCCl)cc2)c2ccccc21
InChIInChI=1S/C22H23Cl2N2/c1-25-15-12-19(21-4-2-3-5-22(21)25)9-6-18-7-10-20(11-8-18)26(16-13-23)17-14-24/h2-12,15H,13-14,16-17H2,1H3/q+1
InChIKeySLCYPWVMVYIMNI-UHFFFAOYSA-N
MW386.35 g/mol
LogP5.12
Rot. Bonds7

About N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline

N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline (PubChem CID 3378359) has the molecular formula C22H23Cl2N2+ and a molecular weight of 386.35 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
PubChem CID3378359
Molecular FormulaC22H23Cl2N2+
Molecular Weight386.35 g/mol
Exact Mass385.12
IUPAC NameN,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
SMILESC[n+]1ccc(C=Cc2ccc(N(CCCl)CCCl)cc2)c2ccccc21
InChIInChI=1S/C22H23Cl2N2/c1-25-15-12-19(21-4-2-3-5-22(21)25)9-6-18-7-10-20(11-8-18)26(16-13-23)17-14-24/h2-12,15H,13-14,16-17H2,1H3/q+1
InChIKeySLCYPWVMVYIMNI-UHFFFAOYSA-N
XLogP5.12
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.35
LogP ≤ 55.12
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': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde
CID 53315504
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 54063105
trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
CID 53315270
N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
CID 6303998
1-methyl-4-(2-pyridin-4-ylethenyl)quinolin-1-ium
CID 3810456
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
CID 54610208
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139067432
butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174658800
(2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide
CID 66963673
1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 53315592
2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174647077

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The IUPAC name of N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline (CID 3378359) is N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline is C[n+]1ccc(C=Cc2ccc(N(CCCl)CCCl)cc2)c2ccccc21.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The InChIKey is SLCYPWVMVYIMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N2/c1-25-15-12-19(21-4-2-3-5-22(21)25)9-6-18-7-10-20(11-8-18)26(16-13-23)17-14-24/h2-12,15H,13-14,16-17H2,1H3/q+1.
What are the key properties of N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline has a molecular weight of 386.35 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline is sourced from PubChem (CID 3378359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).