1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene

C27H50N+ — CID 57133339

IUPAC1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene
SMILESCCCCCC(CCC)(CCCCC)CC/[N+]1=C/CCC=CCCC=CCC1
InChIInChI=1S/C27H50N/c1-4-7-16-21-27(20-6-3,22-17-8-5-2)23-26-28-24-18-14-12-10-9-11-13-15-19-25-28/h10,12-13,15,24H,4-9,11,14,16-23,25-26H2,1-3H3/q+1/b12-10?,15-13?,28-24+
InChIKeyZYQGMZAXIWXHDV-PJRIHQOXSA-N
MW388.70 g/mol
LogP8.48
Rot. Bonds13

About 1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene

1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene (PubChem CID 57133339) has the molecular formula C27H50N+ and a molecular weight of 388.70 g/mol. Its IUPAC name is 1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene
PubChem CID57133339
Molecular FormulaC27H50N+
Molecular Weight388.70 g/mol
Exact Mass388.39
IUPAC Name1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene
SMILESCCCCCC(CCC)(CCCCC)CC/[N+]1=C/CCC=CCCC=CCC1
InChIInChI=1S/C27H50N/c1-4-7-16-21-27(20-6-3,22-17-8-5-2)23-26-28-24-18-14-12-10-9-11-13-15-19-25-28/h10,12-13,15,24H,4-9,11,14,16-23,25-26H2,1-3H3/q+1/b12-10?,15-13?,28-24+
InChIKeyZYQGMZAXIWXHDV-PJRIHQOXSA-N
XLogP8.48
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-azoniaspiro[5.5]undeca-1,10-diene
CID 20403156
2-Methyl-2-azoniaspiro-[5.5]undeca-1,7-diene iodide
CID 20403171
1-(3,3-Dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene
CID 57077910
3,3-dioctadecyl-1-propan-2-yl-2H-pyridin-1-ium
CID 69577796
2-(3,3-Dimethylpentyl)-1-azacyclododeca-4,8,12-triene
CID 70585406
7-ethyl-7-hex-2-enyl-3,4,5,6-tetrahydro-2H-azocine
CID 123154718
(3,5-Diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium
CID 123551976
5,9,9-Trimethyl-1-azacyclopentadeca-1,3-diene
CID 123795463
(Z)-N,N,3,3-tetramethylhenicos-12-en-1-amine
CID 150539852
8-[(3E,6Z)-5-ethyl-2,5,7-trimethyloctadeca-3,6-dien-2-yl]-1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium
CID 156440095
4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine
CID 163501269
(15Z,18Z)-N,N-dimethyl-6-[8-[[(Z)-non-3-enylidene]amino]octyl]tetracosa-15,18-dien-1-amine
CID 167023027

Frequently Asked Questions

What is the IUPAC name of 1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene?
The IUPAC name of 1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene (CID 57133339) is 1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene.
What is the SMILES notation for 1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene?
The canonical SMILES for 1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene is CCCCCC(CCC)(CCCCC)CC/[N+]1=C/CCC=CCCC=CCC1.
What is the InChIKey of 1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene?
The InChIKey is ZYQGMZAXIWXHDV-PJRIHQOXSA-N. The full InChI is InChI=1S/C27H50N/c1-4-7-16-21-27(20-6-3,22-17-8-5-2)23-26-28-24-18-14-12-10-9-11-13-15-19-25-28/h10,12-13,15,24H,4-9,11,14,16-23,25-26H2,1-3H3/q+1/b12-10?,15-13?,28-24+.
What are the key properties of 1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene?
1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene has a molecular weight of 388.70 g/mol, XLogP of 8.48, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene is sourced from PubChem (CID 57133339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).