N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride

C36H44Cl2N4 — CID 68819776

IUPACN-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride
SMILESCC[n+]1ccccc1C=Cc1ccc(N(C)CCCCN(C)c2ccc(/C=C/c3cccc[n+]3CC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C36H44N4.2ClH/c1-5-39-29-9-7-13-35(39)25-19-31-15-21-33(22-16-31)37(3)27-11-12-28-38(4)34-23-17-32(18-24-34)20-26-36-14-8-10-30-40(36)6-2;;/h7-10,13-26,29-30H,5-6,11-12,27-28H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyDNAPECFKHQEIIF-UHFFFAOYSA-L
MW603.68 g/mol
LogP1.00
Rot. Bonds13

About N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride

N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride (PubChem CID 68819776) has the molecular formula C36H44Cl2N4 and a molecular weight of 603.68 g/mol. Its IUPAC name is N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride.

Molecular Properties

Compound NameN-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride
PubChem CID68819776
Molecular FormulaC36H44Cl2N4
Molecular Weight603.68 g/mol
Exact Mass602.29
IUPAC NameN-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride
SMILESCC[n+]1ccccc1C=Cc1ccc(N(C)CCCCN(C)c2ccc(/C=C/c3cccc[n+]3CC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C36H44N4.2ClH/c1-5-39-29-9-7-13-35(39)25-19-31-15-21-33(22-16-31)37(3)27-11-12-28-38(4)34-23-17-32(18-24-34)20-26-36-14-8-10-30-40(36)6-2;;/h7-10,13-26,29-30H,5-6,11-12,27-28H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyDNAPECFKHQEIIF-UHFFFAOYSA-L
XLogP1.00
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 51.00
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 76595618
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
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4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
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4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline
CID 140586710
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CID 2824730
N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline
CID 149014389
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(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide
CID 10852012
N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline
CID 143546527

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride?
The IUPAC name of N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride (CID 68819776) is N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride.
What is the SMILES notation for N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride?
The canonical SMILES for N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride is CC[n+]1ccccc1C=Cc1ccc(N(C)CCCCN(C)c2ccc(/C=C/c3cccc[n+]3CC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride?
The InChIKey is DNAPECFKHQEIIF-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H44N4.2ClH/c1-5-39-29-9-7-13-35(39)25-19-31-15-21-33(22-16-31)37(3)27-11-12-28-38(4)34-23-17-32(18-24-34)20-26-36-14-8-10-30-40(36)6-2;;/h7-10,13-26,29-30H,5-6,11-12,27-28H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride?
N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride has a molecular weight of 603.68 g/mol, XLogP of 1.00, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride is sourced from PubChem (CID 68819776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).