trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium

C24H30N3O4+ — CID 10940612

IUPACtrimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium
SMILESC[N+](C)(C)c1cccc(C(=O)OCCCCCCn2ccc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C24H30N3O4/c1-27(2,3)22-10-8-9-20(18-22)24(28)31-16-7-5-4-6-14-25-15-13-19-17-21(26(29)30)11-12-23(19)25/h8-13,15,17-18H,4-7,14,16H2,1-3H3/q+1
InChIKeyNRFHAMMRDIPQKX-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.16
Rot. Bonds10

About trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium

trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium (PubChem CID 10940612) has the molecular formula C24H30N3O4+ and a molecular weight of 424.52 g/mol. Its IUPAC name is trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium
PubChem CID10940612
Molecular FormulaC24H30N3O4+
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Nametrimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium
SMILESC[N+](C)(C)c1cccc(C(=O)OCCCCCCn2ccc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C24H30N3O4/c1-27(2,3)22-10-8-9-20(18-22)24(28)31-16-7-5-4-6-14-25-15-13-19-17-21(26(29)30)11-12-23(19)25/h8-13,15,17-18H,4-7,14,16H2,1-3H3/q+1
InChIKeyNRFHAMMRDIPQKX-UHFFFAOYSA-N
XLogP5.16
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate
CID 10904658
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium
CID 10995751
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
CID 18345314
methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
CID 162086821
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide
CID 158877239
1-(2-butoxyethyl)-5-nitroindole
CID 116619151

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium?
The IUPAC name of trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium (CID 10940612) is trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium?
The canonical SMILES for trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium is C[N+](C)(C)c1cccc(C(=O)OCCCCCCn2ccc3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium?
The InChIKey is NRFHAMMRDIPQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O4/c1-27(2,3)22-10-8-9-20(18-22)24(28)31-16-7-5-4-6-14-25-15-13-19-17-21(26(29)30)11-12-23(19)25/h8-13,15,17-18H,4-7,14,16H2,1-3H3/q+1.
What are the key properties of trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium?
trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium has a molecular weight of 424.52 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium is sourced from PubChem (CID 10940612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).