3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide

C35H42IN5 — CID 118736743

IUPAC3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide
SMILESCCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(CCCN(C)C)CC4)c4ccccc4[n+]3C)ccc21.[I-]
InChIInChI=1S/C35H42N5.HI/c1-5-40-33-14-9-6-11-29(33)31-25-27(16-18-34(31)40)15-17-28-26-35(30-12-7-8-13-32(30)37(28)4)39-23-21-38(22-24-39)20-10-19-36(2)3;/h6-9,11-18,25-26H,5,10,19-24H2,1-4H3;1H/q+1;/p-1
InChIKeyKXDVTBXXGKRABS-UHFFFAOYSA-M
MW659.66 g/mol
LogP3.04
Rot. Bonds8

About 3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide

3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide (PubChem CID 118736743) has the molecular formula C35H42IN5 and a molecular weight of 659.66 g/mol. Its IUPAC name is 3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide.

Molecular Properties

Compound Name3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide
PubChem CID118736743
Molecular FormulaC35H42IN5
Molecular Weight659.66 g/mol
Exact Mass659.25
IUPAC Name3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide
SMILESCCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(CCCN(C)C)CC4)c4ccccc4[n+]3C)ccc21.[I-]
InChIInChI=1S/C35H42N5.HI/c1-5-40-33-14-9-6-11-29(33)31-25-27(16-18-34(31)40)15-17-28-26-35(30-12-7-8-13-32(30)37(28)4)39-23-21-38(22-24-39)20-10-19-36(2)3;/h6-9,11-18,25-26H,5,10,19-24H2,1-4H3;1H/q+1;/p-1
InChIKeyKXDVTBXXGKRABS-UHFFFAOYSA-M
XLogP3.04
TPSA18.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.66
LogP ≤ 53.04
H-Bond Donors ≤ 50
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 3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide?
The IUPAC name of 3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide (CID 118736743) is 3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide.
What is the SMILES notation for 3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide?
The canonical SMILES for 3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide is CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(CCCN(C)C)CC4)c4ccccc4[n+]3C)ccc21.[I-].
What is the InChIKey of 3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide?
The InChIKey is KXDVTBXXGKRABS-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H42N5.HI/c1-5-40-33-14-9-6-11-29(33)31-25-27(16-18-34(31)40)15-17-28-26-35(30-12-7-8-13-32(30)37(28)4)39-23-21-38(22-24-39)20-10-19-36(2)3;/h6-9,11-18,25-26H,5,10,19-24H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide?
3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide has a molecular weight of 659.66 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylpropan-1-amine iodide is sourced from PubChem (CID 118736743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).