trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide

C34H43IN2O3 — CID 10168497

IUPACtrimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.[I-]
InChIInChI=1S/C34H43N2O3.HI/c1-36(2,3)31-17-15-28(16-18-31)25-34(37)38-24-12-7-5-4-6-11-22-35-23-21-30-26-32(19-20-33(30)35)39-27-29-13-9-8-10-14-29;/h8-10,13-21,23,26H,4-7,11-12,22,24-25,27H2,1-3H3;1H/q+1;/p-1
InChIKeyOPMQSEGAKFBNHJ-UHFFFAOYSA-M
MW654.63 g/mol
LogP4.55
Rot. Bonds15

About trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide

trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide (PubChem CID 10168497) has the molecular formula C34H43IN2O3 and a molecular weight of 654.63 g/mol. Its IUPAC name is trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide
PubChem CID10168497
Molecular FormulaC34H43IN2O3
Molecular Weight654.63 g/mol
Exact Mass654.23
IUPAC Nametrimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.[I-]
InChIInChI=1S/C34H43N2O3.HI/c1-36(2,3)31-17-15-28(16-18-31)25-34(37)38-24-12-7-5-4-6-11-22-35-23-21-30-26-32(19-20-33(30)35)39-27-29-13-9-8-10-14-29;/h8-10,13-21,23,26H,4-7,11-12,22,24-25,27H2,1-3H3;1H/q+1;/p-1
InChIKeyOPMQSEGAKFBNHJ-UHFFFAOYSA-M
XLogP4.55
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.63
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide?
The IUPAC name of trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide (CID 10168497) is trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide?
The canonical SMILES for trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide is C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.[I-].
What is the InChIKey of trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide?
The InChIKey is OPMQSEGAKFBNHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H43N2O3.HI/c1-36(2,3)31-17-15-28(16-18-31)25-34(37)38-24-12-7-5-4-6-11-22-35-23-21-30-26-32(19-20-33(30)35)39-27-29-13-9-8-10-14-29;/h8-10,13-21,23,26H,4-7,11-12,22,24-25,27H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide?
trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide has a molecular weight of 654.63 g/mol, XLogP of 4.55, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium iodide is sourced from PubChem (CID 10168497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).