2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol

C40H52N4O2S2+2 — CID 76595506

IUPAC2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol
SMILESCC(=Cc1ccc(N(C)CCO)cc1C)c1cccc[n+]1CCSSCC[n+]1ccccc1C(C)=Cc1ccc(N(C)CCO)cc1C
InChIInChI=1S/C40H52N4O2S2/c1-31-29-37(41(5)19-23-45)15-13-35(31)27-33(3)39-11-7-9-17-43(39)21-25-47-48-26-22-44-18-10-8-12-40(44)34(4)28-36-14-16-38(30-32(36)2)42(6)20-24-46/h7-18,27-30,45-46H,19-26H2,1-6H3/q+2
InChIKeyDGEDPNJQIMZMPF-UHFFFAOYSA-N
MW685.02 g/mol
LogP6.94
Rot. Bonds17

About 2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol

2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol (PubChem CID 76595506) has the molecular formula C40H52N4O2S2+2 and a molecular weight of 685.02 g/mol. Its IUPAC name is 2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol
PubChem CID76595506
Molecular FormulaC40H52N4O2S2+2
Molecular Weight685.02 g/mol
Exact Mass684.35
IUPAC Name2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol
SMILESCC(=Cc1ccc(N(C)CCO)cc1C)c1cccc[n+]1CCSSCC[n+]1ccccc1C(C)=Cc1ccc(N(C)CCO)cc1C
InChIInChI=1S/C40H52N4O2S2/c1-31-29-37(41(5)19-23-45)15-13-35(31)27-33(3)39-11-7-9-17-43(39)21-25-47-48-26-22-44-18-10-8-12-40(44)34(4)28-36-14-16-38(30-32(36)2)42(6)20-24-46/h7-18,27-30,45-46H,19-26H2,1-6H3/q+2
InChIKeyDGEDPNJQIMZMPF-UHFFFAOYSA-N
XLogP6.94
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.02
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol with MolForge

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Related Compounds

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CID 57693993
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CID 57772443
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CID 90435838
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CID 164856942
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CID 101159131
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CID 102518177
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CID 139087221
CID 139087221

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol?
The IUPAC name of 2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol (CID 76595506) is 2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol.
What is the SMILES notation for 2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol?
The canonical SMILES for 2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol is CC(=Cc1ccc(N(C)CCO)cc1C)c1cccc[n+]1CCSSCC[n+]1ccccc1C(C)=Cc1ccc(N(C)CCO)cc1C.
What is the InChIKey of 2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol?
The InChIKey is DGEDPNJQIMZMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O2S2/c1-31-29-37(41(5)19-23-45)15-13-35(31)27-33(3)39-11-7-9-17-43(39)21-25-47-48-26-22-44-18-10-8-12-40(44)34(4)28-36-14-16-38(30-32(36)2)42(6)20-24-46/h7-18,27-30,45-46H,19-26H2,1-6H3/q+2.
What are the key properties of 2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol?
2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol has a molecular weight of 685.02 g/mol, XLogP of 6.94, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-[2-[2-[2-[1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol is sourced from PubChem (CID 76595506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).