N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide

C38H48N3O6Si+ — CID 140735460

IUPACN-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide
SMILESCCO[Si](CCCNC(=O)C[n+]1ccc(/C=C/c2ccc3c(c2)c2ccccc2n3CCOCCOC)c2ccccc21)(OC)OCC
InChIInChI=1S/C38H47N3O6Si/c1-5-46-48(44-4,47-6-2)27-11-21-39-38(42)29-40-22-20-31(32-12-7-9-14-35(32)40)18-16-30-17-19-37-34(28-30)33-13-8-10-15-36(33)41(37)23-24-45-26-25-43-3/h7-10,12-20,22,28H,5-6,11,21,23-27,29H2,1-4H3/p+1
InChIKeyMKNSPXIZRAOWES-UHFFFAOYSA-O
MW670.90 g/mol
LogP6.23
Rot. Bonds19

About N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide

N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide (PubChem CID 140735460) has the molecular formula C38H48N3O6Si+ and a molecular weight of 670.90 g/mol. Its IUPAC name is N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide
PubChem CID140735460
Molecular FormulaC38H48N3O6Si+
Molecular Weight670.90 g/mol
Exact Mass670.33
IUPAC NameN-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide
SMILESCCO[Si](CCCNC(=O)C[n+]1ccc(/C=C/c2ccc3c(c2)c2ccccc2n3CCOCCOC)c2ccccc21)(OC)OCC
InChIInChI=1S/C38H47N3O6Si/c1-5-46-48(44-4,47-6-2)27-11-21-39-38(42)29-40-22-20-31(32-12-7-9-14-35(32)40)18-16-30-17-19-37-34(28-30)33-13-8-10-15-36(33)41(37)23-24-45-26-25-43-3/h7-10,12-20,22,28H,5-6,11,21,23-27,29H2,1-4H3/p+1
InChIKeyMKNSPXIZRAOWES-UHFFFAOYSA-O
XLogP6.23
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide?
The IUPAC name of N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide (CID 140735460) is N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide is CCO[Si](CCCNC(=O)C[n+]1ccc(/C=C/c2ccc3c(c2)c2ccccc2n3CCOCCOC)c2ccccc21)(OC)OCC.
What is the InChIKey of N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide?
The InChIKey is MKNSPXIZRAOWES-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H47N3O6Si/c1-5-46-48(44-4,47-6-2)27-11-21-39-38(42)29-40-22-20-31(32-12-7-9-14-35(32)40)18-16-30-17-19-37-34(28-30)33-13-8-10-15-36(33)41(37)23-24-45-26-25-43-3/h7-10,12-20,22,28H,5-6,11,21,23-27,29H2,1-4H3/p+1.
What are the key properties of N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide?
N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide has a molecular weight of 670.90 g/mol, XLogP of 6.23, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide is sourced from PubChem (CID 140735460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).