1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium

C27H34NO2S+ — CID 170124073

IUPAC1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium
SMILESCCCc1c(-c2cccc[n+]2/C(=C/COC(C)/C=C(/C)OC)CC)sc2ccccc12
InChIInChI=1S/C27H34NO2S/c1-6-12-24-23-13-8-9-15-26(23)31-27(24)25-14-10-11-17-28(25)22(7-2)16-18-30-21(4)19-20(3)29-5/h8-11,13-17,19,21H,6-7,12,18H2,1-5H3/q+1/b20-19-,22-16+
InChIKeyRMXFKSVGSVGNBZ-LNIVXMLHSA-N
MW436.64 g/mol
LogP7.01
Rot. Bonds10

About 1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium

1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium (PubChem CID 170124073) has the molecular formula C27H34NO2S+ and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium
PubChem CID170124073
Molecular FormulaC27H34NO2S+
Molecular Weight436.64 g/mol
Exact Mass436.23
IUPAC Name1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium
SMILESCCCc1c(-c2cccc[n+]2/C(=C/COC(C)/C=C(/C)OC)CC)sc2ccccc12
InChIInChI=1S/C27H34NO2S/c1-6-12-24-23-13-8-9-15-26(23)31-27(24)25-14-10-11-17-28(25)22(7-2)16-18-30-21(4)19-20(3)29-5/h8-11,13-17,19,21H,6-7,12,18H2,1-5H3/q+1/b20-19-,22-16+
InChIKeyRMXFKSVGSVGNBZ-LNIVXMLHSA-N
XLogP7.01
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.01
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 1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium?
The IUPAC name of 1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium (CID 170124073) is 1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium.
What is the SMILES notation for 1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium?
The canonical SMILES for 1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium is CCCc1c(-c2cccc[n+]2/C(=C/COC(C)/C=C(/C)OC)CC)sc2ccccc12.
What is the InChIKey of 1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium?
The InChIKey is RMXFKSVGSVGNBZ-LNIVXMLHSA-N. The full InChI is InChI=1S/C27H34NO2S/c1-6-12-24-23-13-8-9-15-26(23)31-27(24)25-14-10-11-17-28(25)22(7-2)16-18-30-21(4)19-20(3)29-5/h8-11,13-17,19,21H,6-7,12,18H2,1-5H3/q+1/b20-19-,22-16+.
What are the key properties of 1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium?
1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium has a molecular weight of 436.64 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium is sourced from PubChem (CID 170124073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).