2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium

C30H42NO2S+ — CID 170129410

IUPAC2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium
SMILESCCCCc1ccc2c(C(CC)CO/C(C)=C\C(C)OC)c(-c3cccc[n+]3CCC)sc2c1
InChIInChI=1S/C30H42NO2S/c1-7-10-13-24-15-16-26-28(20-24)34-30(27-14-11-12-18-31(27)17-8-2)29(26)25(9-3)21-33-23(5)19-22(4)32-6/h11-12,14-16,18-20,22,25H,7-10,13,17,21H2,1-6H3/q+1/b23-19-
InChIKeyLIHBBCXBZGTUMH-NMWGTECJSA-N
MW480.74 g/mol
LogP8.06
Rot. Bonds13

About 2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium

2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium (PubChem CID 170129410) has the molecular formula C30H42NO2S+ and a molecular weight of 480.74 g/mol. Its IUPAC name is 2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium
PubChem CID170129410
Molecular FormulaC30H42NO2S+
Molecular Weight480.74 g/mol
Exact Mass480.29
IUPAC Name2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium
SMILESCCCCc1ccc2c(C(CC)CO/C(C)=C\C(C)OC)c(-c3cccc[n+]3CCC)sc2c1
InChIInChI=1S/C30H42NO2S/c1-7-10-13-24-15-16-26-28(20-24)34-30(27-14-11-12-18-31(27)17-8-2)29(26)25(9-3)21-33-23(5)19-22(4)32-6/h11-12,14-16,18-20,22,25H,7-10,13,17,21H2,1-6H3/q+1/b23-19-
InChIKeyLIHBBCXBZGTUMH-NMWGTECJSA-N
XLogP8.06
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium?
The IUPAC name of 2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium (CID 170129410) is 2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium.
What is the SMILES notation for 2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium?
The canonical SMILES for 2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium is CCCCc1ccc2c(C(CC)CO/C(C)=C\C(C)OC)c(-c3cccc[n+]3CCC)sc2c1.
What is the InChIKey of 2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium?
The InChIKey is LIHBBCXBZGTUMH-NMWGTECJSA-N. The full InChI is InChI=1S/C30H42NO2S/c1-7-10-13-24-15-16-26-28(20-24)34-30(27-14-11-12-18-31(27)17-8-2)29(26)25(9-3)21-33-23(5)19-22(4)32-6/h11-12,14-16,18-20,22,25H,7-10,13,17,21H2,1-6H3/q+1/b23-19-.
What are the key properties of 2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium?
2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium has a molecular weight of 480.74 g/mol, XLogP of 8.06, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium is sourced from PubChem (CID 170129410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).