4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine

C30H30N3O+ — CID 176732062

IUPAC4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine
SMILESCCn1c2ccccc2c2cc(C=Cc3cc(N4CCOCC4)c4ccccc4[n+]3C)ccc21
InChIInChI=1S/C30H30N3O/c1-3-33-28-11-7-4-8-24(28)26-20-22(13-15-29(26)33)12-14-23-21-30(32-16-18-34-19-17-32)25-9-5-6-10-27(25)31(23)2/h4-15,20-21H,3,16-19H2,1-2H3/q+1
InChIKeyDZPIKUQKFUQZQZ-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.80
Rot. Bonds4

About 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine

4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine (PubChem CID 176732062) has the molecular formula C30H30N3O+ and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine
PubChem CID176732062
Molecular FormulaC30H30N3O+
Molecular Weight448.59 g/mol
Exact Mass448.24
IUPAC Name4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine
SMILESCCn1c2ccccc2c2cc(C=Cc3cc(N4CCOCC4)c4ccccc4[n+]3C)ccc21
InChIInChI=1S/C30H30N3O/c1-3-33-28-11-7-4-8-24(28)26-20-22(13-15-29(26)33)12-14-23-21-30(32-16-18-34-19-17-32)25-9-5-6-10-27(25)31(23)2/h4-15,20-21H,3,16-19H2,1-2H3/q+1
InChIKeyDZPIKUQKFUQZQZ-UHFFFAOYSA-N
XLogP5.80
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine?
The IUPAC name of 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine (CID 176732062) is 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine.
What is the SMILES notation for 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine?
The canonical SMILES for 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine is CCn1c2ccccc2c2cc(C=Cc3cc(N4CCOCC4)c4ccccc4[n+]3C)ccc21.
What is the InChIKey of 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine?
The InChIKey is DZPIKUQKFUQZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N3O/c1-3-33-28-11-7-4-8-24(28)26-20-22(13-15-29(26)33)12-14-23-21-30(32-16-18-34-19-17-32)25-9-5-6-10-27(25)31(23)2/h4-15,20-21H,3,16-19H2,1-2H3/q+1.
What are the key properties of 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine?
4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine has a molecular weight of 448.59 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]morpholine is sourced from PubChem (CID 176732062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).