trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium

C32H39N2O3+ — CID 10995751

IUPACtrimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(C(=O)OCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C32H39N2O3/c1-34(2,3)29-16-14-27(15-17-29)32(35)36-23-11-6-4-5-10-21-33-22-20-28-24-30(18-19-31(28)33)37-25-26-12-8-7-9-13-26/h7-9,12-20,22,24H,4-6,10-11,21,23,25H2,1-3H3/q+1
InChIKeyLDWPCKIXYZVUNE-UHFFFAOYSA-N
MW499.68 g/mol
LogP7.22
Rot. Bonds13

About trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium

trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium (PubChem CID 10995751) has the molecular formula C32H39N2O3+ and a molecular weight of 499.68 g/mol. Its IUPAC name is trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium
PubChem CID10995751
Molecular FormulaC32H39N2O3+
Molecular Weight499.68 g/mol
Exact Mass499.30
IUPAC Nametrimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(C(=O)OCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C32H39N2O3/c1-34(2,3)29-16-14-27(15-17-29)32(35)36-23-11-6-4-5-10-21-33-22-20-28-24-30(18-19-31(28)33)37-25-26-12-8-7-9-13-26/h7-9,12-20,22,24H,4-6,10-11,21,23,25H2,1-3H3/q+1
InChIKeyLDWPCKIXYZVUNE-UHFFFAOYSA-N
XLogP7.22
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium
CID 10951892
[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide
CID 10951891
3-(5-phenylmethoxyindol-1-yl)propanoic acid
CID 22570271
ethane;1-(2-phenylethyl)-5-phenylmethoxyindole
CID 145371075
5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate
CID 11762565
6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate
CID 10918029
N-[3-(5-phenylmethoxyindol-1-yl)propyl]methanesulfonamide
CID 177163810
trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium
CID 10940612
bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);tetrakis([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);bis([4-[2-[(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium)
CID 158367397
methyl 2-(5-phenylmethoxyindol-1-yl)acetate
CID 20770836
trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
CID 10210200
4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
CID 110830964

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium?
The IUPAC name of trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium (CID 10995751) is trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium?
The canonical SMILES for trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium is C[N+](C)(C)c1ccc(C(=O)OCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.
What is the InChIKey of trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium?
The InChIKey is LDWPCKIXYZVUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N2O3/c1-34(2,3)29-16-14-27(15-17-29)32(35)36-23-11-6-4-5-10-21-33-22-20-28-24-30(18-19-31(28)33)37-25-26-12-8-7-9-13-26/h7-9,12-20,22,24H,4-6,10-11,21,23,25H2,1-3H3/q+1.
What are the key properties of trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium?
trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium has a molecular weight of 499.68 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium is sourced from PubChem (CID 10995751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).