(2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol

C31H41N2O4+ — CID 177489721

IUPAC(2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol
SMILESCCCCN(CCCC)c1ccc2cc(/C=C/c3cc[n+](C[C@H]4OC(OC)[C@H](O)[C@@H]4O)cc3)ccc2c1
InChIInChI=1S/C31H41N2O4/c1-4-6-16-33(17-7-5-2)27-13-12-25-20-24(10-11-26(25)21-27)9-8-23-14-18-32(19-15-23)22-28-29(34)30(35)31(36-3)37-28/h8-15,18-21,28-31,34-35H,4-7,16-17,22H2,1-3H3/q+1/t28-,29-,30-,31?/m1/s1
InChIKeyURWZITZCMNIJTI-ARRFSJQMSA-N
MW505.68 g/mol
LogP4.80
Rot. Bonds12

About (2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol

(2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol (PubChem CID 177489721) has the molecular formula C31H41N2O4+ and a molecular weight of 505.68 g/mol. Its IUPAC name is (2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol
PubChem CID177489721
Molecular FormulaC31H41N2O4+
Molecular Weight505.68 g/mol
Exact Mass505.31
IUPAC Name(2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol
SMILESCCCCN(CCCC)c1ccc2cc(/C=C/c3cc[n+](C[C@H]4OC(OC)[C@H](O)[C@@H]4O)cc3)ccc2c1
InChIInChI=1S/C31H41N2O4/c1-4-6-16-33(17-7-5-2)27-13-12-25-20-24(10-11-26(25)21-27)9-8-23-14-18-32(19-15-23)22-28-29(34)30(35)31(36-3)37-28/h8-15,18-21,28-31,34-35H,4-7,16-17,22H2,1-3H3/q+1/t28-,29-,30-,31?/m1/s1
InChIKeyURWZITZCMNIJTI-ARRFSJQMSA-N
XLogP4.80
TPSA66.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol with MolForge

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Related Compounds

3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide
CID 6508716
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
2-[4-[2-[6-(diethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyl-trimethylazanium
CID 2733606
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
N,N-dibutyl-4-[2-[1-[11-[11-[4-[2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]undecyldisulfanyl]undecyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 76565832
6-[(E)-2-(1-propylpyridin-1-ium-4-yl)ethenyl]naphthalen-2-ol
CID 71477992
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline
CID 6439036
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol (CID 177489721) is (2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol is CCCCN(CCCC)c1ccc2cc(/C=C/c3cc[n+](C[C@H]4OC(OC)[C@H](O)[C@@H]4O)cc3)ccc2c1.
What is the InChIKey of (2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol?
The InChIKey is URWZITZCMNIJTI-ARRFSJQMSA-N. The full InChI is InChI=1S/C31H41N2O4/c1-4-6-16-33(17-7-5-2)27-13-12-25-20-24(10-11-26(25)21-27)9-8-23-14-18-32(19-15-23)22-28-29(34)30(35)31(36-3)37-28/h8-15,18-21,28-31,34-35H,4-7,16-17,22H2,1-3H3/q+1/t28-,29-,30-,31?/m1/s1.
What are the key properties of (2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol?
(2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol has a molecular weight of 505.68 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-[[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]methyl]-5-methoxyoxolane-3,4-diol is sourced from PubChem (CID 177489721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).