N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide

C24H34N3O3S2+ — CID 123994587

IUPACN-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide
SMILESO=C(NCCC[n+]1ccccc1C=Cc1ccc(N(CCO)CCO)cc1)C(CS)CS
InChIInChI=1S/C24H33N3O3S2/c28-16-14-27(15-17-29)23-9-6-20(7-10-23)5-8-22-4-1-2-12-26(22)13-3-11-25-24(30)21(18-31)19-32/h1-2,4-10,12,21,28-29H,3,11,13-19H2,(H2-,25,30,31,32)/p+1
InChIKeyRTCXTBZZGOMMMP-UHFFFAOYSA-O
MW476.69 g/mol
LogP1.92
Rot. Bonds14

About N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide

N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide (PubChem CID 123994587) has the molecular formula C24H34N3O3S2+ and a molecular weight of 476.69 g/mol. Its IUPAC name is N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide.

Molecular Properties

Compound NameN-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide
PubChem CID123994587
Molecular FormulaC24H34N3O3S2+
Molecular Weight476.69 g/mol
Exact Mass476.20
IUPAC NameN-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide
SMILESO=C(NCCC[n+]1ccccc1C=Cc1ccc(N(CCO)CCO)cc1)C(CS)CS
InChIInChI=1S/C24H33N3O3S2/c28-16-14-27(15-17-29)23-9-6-20(7-10-23)5-8-22-4-1-2-12-26(22)13-3-11-25-24(30)21(18-31)19-32/h1-2,4-10,12,21,28-29H,3,11,13-19H2,(H2-,25,30,31,32)/p+1
InChIKeyRTCXTBZZGOMMMP-UHFFFAOYSA-O
XLogP1.92
TPSA76.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.69
LogP ≤ 51.92
H-Bond Donors ≤ 55
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 129246766
4-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[(E)-2-[1-[4-[2-[2-[4-[2-[(E)-2-[4-[carboxylatomethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]acetate
CID 157082799
N-[3-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-4-methyldithiolane-4-carboxamide
CID 88945264
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 69329119
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773
N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline
CID 89323987
N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide
CID 123522224
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250
2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide
CID 156907970
4-[(E)-2-[2-[2-[4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]ethyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 89457613

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The IUPAC name of N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide (CID 123994587) is N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide.
What is the SMILES notation for N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The canonical SMILES for N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide is O=C(NCCC[n+]1ccccc1C=Cc1ccc(N(CCO)CCO)cc1)C(CS)CS.
What is the InChIKey of N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The InChIKey is RTCXTBZZGOMMMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33N3O3S2/c28-16-14-27(15-17-29)23-9-6-20(7-10-23)5-8-22-4-1-2-12-26(22)13-3-11-25-24(30)21(18-31)19-32/h1-2,4-10,12,21,28-29H,3,11,13-19H2,(H2-,25,30,31,32)/p+1.
What are the key properties of N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide?
N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide has a molecular weight of 476.69 g/mol, XLogP of 1.92, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide is sourced from PubChem (CID 123994587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).