5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium

C28H48NO2Se+ — CID 86747170

IUPAC5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1c(C)[se]c2cc(OC)c(OC)cc21
InChIInChI=1S/C28H48NO2Se/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(2)32-28-23-27(31-4)26(30-3)22-25(28)29/h22-23H,5-21H2,1-4H3/q+1
InChIKeyNPPGFAKRVGXBDC-UHFFFAOYSA-N
MW509.66 g/mol
LogP7.77
Rot. Bonds19

About 5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium

5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium (PubChem CID 86747170) has the molecular formula C28H48NO2Se+ and a molecular weight of 509.66 g/mol. Its IUPAC name is 5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium.

Molecular Properties

Compound Name5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium
PubChem CID86747170
Molecular FormulaC28H48NO2Se+
Molecular Weight509.66 g/mol
Exact Mass510.28
IUPAC Name5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1c(C)[se]c2cc(OC)c(OC)cc21
InChIInChI=1S/C28H48NO2Se/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(2)32-28-23-27(31-4)26(30-3)22-25(28)29/h22-23H,5-21H2,1-4H3/q+1
InChIKeyNPPGFAKRVGXBDC-UHFFFAOYSA-N
XLogP7.77
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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10-octadecylacridin-10-ium
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2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
1-methoxy-4-[2-(4-methoxy-3-methylphenyl)decan-2-yl]-2-methylbenzene
CID 171057442
1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63435046
N-hexyl-3,4,5-trimethoxyaniline
CID 28876878
2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene
CID 122383547
N,N-dihexyl-2-methoxyaniline
CID 59373144
2-methoxy-N,N-di(pentadecyl)aniline
CID 139723453

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium?
The IUPAC name of 5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium (CID 86747170) is 5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium.
What is the SMILES notation for 5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium?
The canonical SMILES for 5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium is CCCCCCCCCCCCCCCCCC[n+]1c(C)[se]c2cc(OC)c(OC)cc21.
What is the InChIKey of 5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium?
The InChIKey is NPPGFAKRVGXBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48NO2Se/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(2)32-28-23-27(31-4)26(30-3)22-25(28)29/h22-23H,5-21H2,1-4H3/q+1.
What are the key properties of 5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium?
5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium has a molecular weight of 509.66 g/mol, XLogP of 7.77, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-methyl-3-octadecyl-1,3-benzoselenazol-3-ium is sourced from PubChem (CID 86747170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).