2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium

C44H63N5S2+4 — CID 163647037

IUPAC2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium
SMILESCc1ccc(C=Cc2cccc[n+]2CCCC[N+](C)(C)CCSSCC[NH+](C)CCCC[n+]2ccccc2C=Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C44H62N5S2/c1-39-17-19-40(20-18-39)23-27-44-16-8-10-31-48(44)33-13-14-35-49(5,6)36-38-51-50-37-34-46(4)29-11-12-32-47-30-9-7-15-43(47)28-24-41-21-25-42(26-22-41)45(2)3/h7-10,15-28,30-31H,11-14,29,32-38H2,1-6H3/q+3/p+1
InChIKeyIJCPDYQWWDYOKU-UHFFFAOYSA-O
MW726.16 g/mol
LogP7.21
Rot. Bonds22

About 2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium

2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium (PubChem CID 163647037) has the molecular formula C44H63N5S2+4 and a molecular weight of 726.16 g/mol. Its IUPAC name is 2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium.

Molecular Properties

Compound Name2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium
PubChem CID163647037
Molecular FormulaC44H63N5S2+4
Molecular Weight726.16 g/mol
Exact Mass725.45
IUPAC Name2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium
SMILESCc1ccc(C=Cc2cccc[n+]2CCCC[N+](C)(C)CCSSCC[NH+](C)CCCC[n+]2ccccc2C=Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C44H62N5S2/c1-39-17-19-40(20-18-39)23-27-44-16-8-10-31-48(44)33-13-14-35-49(5,6)36-38-51-50-37-34-46(4)29-11-12-32-47-30-9-7-15-43(47)28-24-41-21-25-42(26-22-41)45(2)3/h7-10,15-28,30-31H,11-14,29,32-38H2,1-6H3/q+3/p+1
InChIKeyIJCPDYQWWDYOKU-UHFFFAOYSA-O
XLogP7.21
TPSA15.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.16
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

BC-1215
CID 72201045
N-(2-pyridinylmethyl)-N-{4-[4,7,10,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl]benzyl}amine
CID 503778
N-methyl-N-(2-pyridylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine
CID 483560
N-(2-pyridinylmethyl)-N-{4-[4,7,10,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-4-ylmethyl]benzyl}amine
CID 503781
N-(2-pyridylmethyl)-1-[4-(4,10,17-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine
CID 9889638
N-(2-pyridylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine
CID 20610177
N-benzyl-N'-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine
CID 22256414
1,4-Bis(3-pyridylaminomethyl)benzene
CID 58757229
4-ethyl-N-[[6-[(4-ethylanilino)methyl]-3-pyridinyl]methyl]aniline
CID 145233160
12,20-Diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide
CID 10370410
13,20-Diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide
CID 11766845
N-(2-pyridylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-ylmethyl)phenyl]methanamine
CID 45486368

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium?
The IUPAC name of 2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium (CID 163647037) is 2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium.
What is the SMILES notation for 2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium?
The canonical SMILES for 2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium is Cc1ccc(C=Cc2cccc[n+]2CCCC[N+](C)(C)CCSSCC[NH+](C)CCCC[n+]2ccccc2C=Cc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium?
The InChIKey is IJCPDYQWWDYOKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H62N5S2/c1-39-17-19-40(20-18-39)23-27-44-16-8-10-31-48(44)33-13-14-35-49(5,6)36-38-51-50-37-34-46(4)29-11-12-32-47-30-9-7-15-43(47)28-24-41-21-25-42(26-22-41)45(2)3/h7-10,15-28,30-31H,11-14,29,32-38H2,1-6H3/q+3/p+1.
What are the key properties of 2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium?
2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium has a molecular weight of 726.16 g/mol, XLogP of 7.21, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-methylazaniumyl]ethyldisulfanyl]ethyl-dimethyl-[4-[2-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]azanium is sourced from PubChem (CID 163647037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).