1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane

C24H39N4+ — CID 142518856

IUPAC1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
SMILESc1ccc(CCCCCCCC[N+]23CCN4CCN5CCN(CC2)C3C54)cc1
InChIInChI=1S/C24H39N4/c1(3-6-10-22-11-7-5-8-12-22)2-4-9-19-28-20-17-26-14-13-25-15-16-27(18-21-28)24(28)23(25)26/h5,7-8,11-12,23-24H,1-4,6,9-10,13-21H2/q+1
InChIKeyXCVDPCODCYDOHZ-UHFFFAOYSA-N
MW383.60 g/mol
LogP3.00
Rot. Bonds9

About 1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane

1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane (PubChem CID 142518856) has the molecular formula C24H39N4+ and a molecular weight of 383.60 g/mol. Its IUPAC name is 1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane.

Molecular Properties

Compound Name1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
PubChem CID142518856
Molecular FormulaC24H39N4+
Molecular Weight383.60 g/mol
Exact Mass383.32
IUPAC Name1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
SMILESc1ccc(CCCCCCCC[N+]23CCN4CCN5CCN(CC2)C3C54)cc1
InChIInChI=1S/C24H39N4/c1(3-6-10-22-11-7-5-8-12-22)2-4-9-19-28-20-17-26-14-13-25-15-16-27(18-21-28)24(28)23(25)26/h5,7-8,11-12,23-24H,1-4,6,9-10,13-21H2/q+1
InChIKeyXCVDPCODCYDOHZ-UHFFFAOYSA-N
XLogP3.00
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 173386802
(12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide
CID 71613777
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CID 70096793
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[1-(4-phenylbutyl)piperidin-4-yl]methanamine
CID 69419059

Frequently Asked Questions

What is the IUPAC name of 1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The IUPAC name of 1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane (CID 142518856) is 1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane.
What is the SMILES notation for 1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The canonical SMILES for 1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane is c1ccc(CCCCCCCC[N+]23CCN4CCN5CCN(CC2)C3C54)cc1.
What is the InChIKey of 1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The InChIKey is XCVDPCODCYDOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N4/c1(3-6-10-22-11-7-5-8-12-22)2-4-9-19-28-20-17-26-14-13-25-15-16-27(18-21-28)24(28)23(25)26/h5,7-8,11-12,23-24H,1-4,6,9-10,13-21H2/q+1.
What are the key properties of 1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane has a molecular weight of 383.60 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane is sourced from PubChem (CID 142518856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).