2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide

C32H35IN4O — CID 118736739

IUPAC2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide
SMILESCCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(CCO)CC4)c4ccccc4[n+]3C)ccc21.[I-]
InChIInChI=1S/C32H35N4O.HI/c1-3-36-30-11-7-4-8-26(30)28-22-24(13-15-31(28)36)12-14-25-23-32(27-9-5-6-10-29(27)33(25)2)35-18-16-34(17-19-35)20-21-37;/h4-15,22-23,37H,3,16-21H2,1-2H3;1H/q+1;/p-1
InChIKeyPVYGIOOOVQEKFA-UHFFFAOYSA-M
MW618.56 g/mol
LogP2.08
Rot. Bonds6

About 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide

2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide (PubChem CID 118736739) has the molecular formula C32H35IN4O and a molecular weight of 618.56 g/mol. Its IUPAC name is 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide.

Molecular Properties

Compound Name2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide
PubChem CID118736739
Molecular FormulaC32H35IN4O
Molecular Weight618.56 g/mol
Exact Mass618.19
IUPAC Name2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide
SMILESCCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(CCO)CC4)c4ccccc4[n+]3C)ccc21.[I-]
InChIInChI=1S/C32H35N4O.HI/c1-3-36-30-11-7-4-8-26(30)28-22-24(13-15-31(28)36)12-14-25-23-32(27-9-5-6-10-29(27)33(25)2)35-18-16-34(17-19-35)20-21-37;/h4-15,22-23,37H,3,16-21H2,1-2H3;1H/q+1;/p-1
InChIKeyPVYGIOOOVQEKFA-UHFFFAOYSA-M
XLogP2.08
TPSA35.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.56
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide?
The IUPAC name of 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide (CID 118736739) is 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide.
What is the SMILES notation for 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide?
The canonical SMILES for 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide is CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(CCO)CC4)c4ccccc4[n+]3C)ccc21.[I-].
What is the InChIKey of 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide?
The InChIKey is PVYGIOOOVQEKFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H35N4O.HI/c1-3-36-30-11-7-4-8-26(30)28-22-24(13-15-31(28)36)12-14-25-23-32(27-9-5-6-10-29(27)33(25)2)35-18-16-34(17-19-35)20-21-37;/h4-15,22-23,37H,3,16-21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide?
2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide has a molecular weight of 618.56 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide is sourced from PubChem (CID 118736739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).