1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene

C27H48N+ — CID 57077910

IUPAC1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene
SMILESCCCCCC1(CCCCC)CCCC(/[N+]2=C/CCC=CCCC=CCC2)C1
InChIInChI=1S/C27H48N/c1-3-5-14-20-27(21-15-6-4-2)22-18-19-26(25-27)28-23-16-12-10-8-7-9-11-13-17-24-28/h8,10-11,13,23,26H,3-7,9,12,14-22,24-25H2,1-2H3/q+1/b10-8?,13-11?,28-23+
InChIKeyNZLSMEADPSJOTP-KUKXUYFESA-N
MW386.69 g/mol
LogP8.24
Rot. Bonds9

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

1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene (PubChem CID 57077910) has the molecular formula C27H48N+ and a molecular weight of 386.69 g/mol. Its IUPAC name is 1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene
PubChem CID57077910
Molecular FormulaC27H48N+
Molecular Weight386.69 g/mol
Exact Mass386.38
IUPAC Name1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene
SMILESCCCCCC1(CCCCC)CCCC(/[N+]2=C/CCC=CCCC=CCC2)C1
InChIInChI=1S/C27H48N/c1-3-5-14-20-27(21-15-6-4-2)22-18-19-26(25-27)28-23-16-12-10-8-7-9-11-13-17-24-28/h8,10-11,13,23,26H,3-7,9,12,14-22,24-25H2,1-2H3/q+1/b10-8?,13-11?,28-23+
InChIKeyNZLSMEADPSJOTP-KUKXUYFESA-N
XLogP8.24
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.69
LogP ≤ 58.24
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'}

Analyze 1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene
CID 56991544
1-(3-Pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene
CID 57133339
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
(3Z)-1-[3-(3,4-dihydro-2H-pyrrol-2-yl)cyclohexyl]-6,7-dimethyl-5,6,6a,7,10,10a-hexahydro-2H-1-benzazocine
CID 89531191
Butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium
CID 123398825
N,4-dimethyl-4-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]-N-(4-methylpent-1-en-3-yl)cyclohexan-1-amine
CID 177219612
(2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium
CID 10736035

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene?
The IUPAC name of 1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene (CID 57077910) is 1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene.
What is the SMILES notation for 1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene?
The canonical SMILES for 1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene is CCCCCC1(CCCCC)CCCC(/[N+]2=C/CCC=CCCC=CCC2)C1.
What is the InChIKey of 1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene?
The InChIKey is NZLSMEADPSJOTP-KUKXUYFESA-N. The full InChI is InChI=1S/C27H48N/c1-3-5-14-20-27(21-15-6-4-2)22-18-19-26(25-27)28-23-16-12-10-8-7-9-11-13-17-24-28/h8,10-11,13,23,26H,3-7,9,12,14-22,24-25H2,1-2H3/q+1/b10-8?,13-11?,28-23+.
What are the key properties of 1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene?
1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene has a molecular weight of 386.69 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene is sourced from PubChem (CID 57077910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).