trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide

C20H33IN2 — CID 70692357

IUPACtrimethyl-[(1-octylindol-3-yl)methyl]azanium iodide
SMILESCCCCCCCCn1cc(C[N+](C)(C)C)c2ccccc21.[I-]
InChIInChI=1S/C20H33N2.HI/c1-5-6-7-8-9-12-15-21-16-18(17-22(2,3)4)19-13-10-11-14-20(19)21;/h10-11,13-14,16H,5-9,12,15,17H2,1-4H3;1H/q+1;/p-1
InChIKeyRJEVMSLJXVKMTD-UHFFFAOYSA-M
MW428.40 g/mol
LogP2.21
Rot. Bonds9

About trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide

trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide (PubChem CID 70692357) has the molecular formula C20H33IN2 and a molecular weight of 428.40 g/mol. Its IUPAC name is trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[(1-octylindol-3-yl)methyl]azanium iodide
PubChem CID70692357
Molecular FormulaC20H33IN2
Molecular Weight428.40 g/mol
Exact Mass428.17
IUPAC Nametrimethyl-[(1-octylindol-3-yl)methyl]azanium iodide
SMILESCCCCCCCCn1cc(C[N+](C)(C)C)c2ccccc21.[I-]
InChIInChI=1S/C20H33N2.HI/c1-5-6-7-8-9-12-15-21-16-18(17-22(2,3)4)19-13-10-11-14-20(19)21;/h10-11,13-14,16H,5-9,12,15,17H2,1-4H3;1H/q+1;/p-1
InChIKeyRJEVMSLJXVKMTD-UHFFFAOYSA-M
XLogP2.21
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N,N-dimethyl-3-(1-octylindol-3-yl)propan-1-amine
CID 70686044
N-[1-(1-decylindol-3-yl)propan-2-yl]acetamide
CID 142212830
3-ethenyl-1-hexylindole
CID 141093384
N-[[1-[3-(dimethylamino)propyl]indol-3-yl]methyl]dodecan-1-amine
CID 71546960
5-[3-(propylaminomethyl)indol-1-yl]pentan-1-ol
CID 66408211
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid
CID 54369650
3-decyl-1-methylindole
CID 10802084
5-[3-(aminomethyl)indol-1-yl]pentan-1-ol
CID 66410117
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide?
The IUPAC name of trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide (CID 70692357) is trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide.
What is the SMILES notation for trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide?
The canonical SMILES for trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide is CCCCCCCCn1cc(C[N+](C)(C)C)c2ccccc21.[I-].
What is the InChIKey of trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide?
The InChIKey is RJEVMSLJXVKMTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H33N2.HI/c1-5-6-7-8-9-12-15-21-16-18(17-22(2,3)4)19-13-10-11-14-20(19)21;/h10-11,13-14,16H,5-9,12,15,17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide?
trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide has a molecular weight of 428.40 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide is sourced from PubChem (CID 70692357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).