4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide

C42H57I2N4+ — CID 159252342

IUPAC4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide
SMILESCc1c[n+](CCCCCCCCCC[n+]2ccc(/C=C/c3ccc(N(C)C)cc3)c(C)c2)ccc1/C=C/c1ccc(N(C)C)cc1.I.[I-]
InChIInChI=1S/C42H56N4.2HI/c1-35-33-45(31-27-39(35)21-15-37-17-23-41(24-18-37)43(3)4)29-13-11-9-7-8-10-12-14-30-46-32-28-40(36(2)34-46)22-16-38-19-25-42(26-20-38)44(5)6;;/h15-28,31-34H,7-14,29-30H2,1-6H3;2*1H/q+2;;/p-1
InChIKeyUXIUXULLHZIZDP-UHFFFAOYSA-M
MW871.75 g/mol
LogP6.79
Rot. Bonds17

About 4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide

4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide (PubChem CID 159252342) has the molecular formula C42H57I2N4+ and a molecular weight of 871.75 g/mol. Its IUPAC name is 4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide.

Molecular Properties

Compound Name4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide
PubChem CID159252342
Molecular FormulaC42H57I2N4+
Molecular Weight871.75 g/mol
Exact Mass871.27
IUPAC Name4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide
SMILESCc1c[n+](CCCCCCCCCC[n+]2ccc(/C=C/c3ccc(N(C)C)cc3)c(C)c2)ccc1/C=C/c1ccc(N(C)C)cc1.I.[I-]
InChIInChI=1S/C42H56N4.2HI/c1-35-33-45(31-27-39(35)21-15-37-17-23-41(24-18-37)43(3)4)29-13-11-9-7-8-10-12-14-30-46-32-28-40(36(2)34-46)22-16-38-19-25-42(26-20-38)44(5)6;;/h15-28,31-34H,7-14,29-30H2,1-6H3;2*1H/q+2;;/p-1
InChIKeyUXIUXULLHZIZDP-UHFFFAOYSA-M
XLogP6.79
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.75
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 75984340
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 66643442
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide?
The IUPAC name of 4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide (CID 159252342) is 4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide.
What is the SMILES notation for 4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide?
The canonical SMILES for 4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide is Cc1c[n+](CCCCCCCCCC[n+]2ccc(/C=C/c3ccc(N(C)C)cc3)c(C)c2)ccc1/C=C/c1ccc(N(C)C)cc1.I.[I-].
What is the InChIKey of 4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide?
The InChIKey is UXIUXULLHZIZDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H56N4.2HI/c1-35-33-45(31-27-39(35)21-15-37-17-23-41(24-18-37)43(3)4)29-13-11-9-7-8-10-12-14-30-46-32-28-40(36(2)34-46)22-16-38-19-25-42(26-20-38)44(5)6;;/h15-28,31-34H,7-14,29-30H2,1-6H3;2*1H/q+2;;/p-1.
What are the key properties of 4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide?
4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide has a molecular weight of 871.75 g/mol, XLogP of 6.79, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide is sourced from PubChem (CID 159252342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).