7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile

C18H22N4O+2 — CID 7390672

IUPAC7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile
SMILESC=CC[NH+]1CCN(c2[nH+]c3cc(OC)ccc3cc2C#N)CC1
InChIInChI=1S/C18H20N4O/c1-3-6-21-7-9-22(10-8-21)18-15(13-19)11-14-4-5-16(23-2)12-17(14)20-18/h3-5,11-12H,1,6-10H2,2H3/p+2
InChIKeyJMQORDSYWMSZRU-UHFFFAOYSA-P
MW310.40 g/mol
LogP0.43
Rot. Bonds4

About 7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile

7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile (PubChem CID 7390672) has the molecular formula C18H22N4O+2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile
PubChem CID7390672
Molecular FormulaC18H22N4O+2
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile
SMILESC=CC[NH+]1CCN(c2[nH+]c3cc(OC)ccc3cc2C#N)CC1
InChIInChI=1S/C18H20N4O/c1-3-6-21-7-9-22(10-8-21)18-15(13-19)11-14-4-5-16(23-2)12-17(14)20-18/h3-5,11-12H,1,6-10H2,2H3/p+2
InChIKeyJMQORDSYWMSZRU-UHFFFAOYSA-P
XLogP0.43
TPSA54.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile?
The IUPAC name of 7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile (CID 7390672) is 7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile?
The canonical SMILES for 7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile is C=CC[NH+]1CCN(c2[nH+]c3cc(OC)ccc3cc2C#N)CC1.
What is the InChIKey of 7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile?
The InChIKey is JMQORDSYWMSZRU-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H20N4O/c1-3-6-21-7-9-22(10-8-21)18-15(13-19)11-14-4-5-16(23-2)12-17(14)20-18/h3-5,11-12H,1,6-10H2,2H3/p+2.
What are the key properties of 7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile?
7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(4-prop-2-enylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 7390672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).