trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide

C21H26IN — CID 134990261

IUPACtrimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide
SMILESC[N+](C)(C)CCC=C1c2ccccc2CCc2ccccc21.[I-]
InChIInChI=1S/C21H26N.HI/c1-22(2,3)16-8-13-21-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)21;/h4-7,9-13H,8,14-16H2,1-3H3;1H/q+1;/p-1
InChIKeyNYKBNKRTRFCKPX-UHFFFAOYSA-M
MW419.35 g/mol
LogP1.32
Rot. Bonds3

About trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide

trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide (PubChem CID 134990261) has the molecular formula C21H26IN and a molecular weight of 419.35 g/mol. Its IUPAC name is trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide
PubChem CID134990261
Molecular FormulaC21H26IN
Molecular Weight419.35 g/mol
Exact Mass419.11
IUPAC Nametrimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide
SMILESC[N+](C)(C)CCC=C1c2ccccc2CCc2ccccc21.[I-]
InChIInChI=1S/C21H26N.HI/c1-22(2,3)16-8-13-21-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)21;/h4-7,9-13H,8,14-16H2,1-3H3;1H/q+1;/p-1
InChIKeyNYKBNKRTRFCKPX-UHFFFAOYSA-M
XLogP1.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide
CID 169433489
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine
CID 89318646
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]nitrous amide
CID 165459181
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142
N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide
CID 10203224
N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine
CID 90668881
(3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide
CID 101239790
5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-1,2,3,6-tetrahydropyridine
CID 20816
dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium
CID 101484036
2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 123261654

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide?
The IUPAC name of trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide (CID 134990261) is trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide is C[N+](C)(C)CCC=C1c2ccccc2CCc2ccccc21.[I-].
What is the InChIKey of trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide?
The InChIKey is NYKBNKRTRFCKPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N.HI/c1-22(2,3)16-8-13-21-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)21;/h4-7,9-13H,8,14-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide?
trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide has a molecular weight of 419.35 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide is sourced from PubChem (CID 134990261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).