tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium

C30H54NO2+ — CID 70848313

IUPACtributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C30H54NO2/c1-6-9-21-31(22-10-7-2,23-11-8-3)24-19-17-15-13-12-14-16-18-20-28-25-29(32)26(4)27(5)30(28)33/h25H,6-24H2,1-5H3/q+1
InChIKeyOMPJNZRZNSWKIG-UHFFFAOYSA-N
MW460.77 g/mol
LogP8.13
Rot. Bonds20

About tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium

tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium (PubChem CID 70848313) has the molecular formula C30H54NO2+ and a molecular weight of 460.77 g/mol. Its IUPAC name is tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium.

Molecular Properties

Compound Nametributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium
PubChem CID70848313
Molecular FormulaC30H54NO2+
Molecular Weight460.77 g/mol
Exact Mass460.41
IUPAC Nametributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C30H54NO2/c1-6-9-21-31(22-10-7-2,23-11-8-3)24-19-17-15-13-12-14-16-18-20-28-25-29(32)26(4)27(5)30(28)33/h25H,6-24H2,1-5H3/q+1
InChIKeyOMPJNZRZNSWKIG-UHFFFAOYSA-N
XLogP8.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.77
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium?
The IUPAC name of tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium (CID 70848313) is tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium.
What is the SMILES notation for tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium?
The canonical SMILES for tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium is CCCC[N+](CCCC)(CCCC)CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O.
What is the InChIKey of tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium?
The InChIKey is OMPJNZRZNSWKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54NO2/c1-6-9-21-31(22-10-7-2,23-11-8-3)24-19-17-15-13-12-14-16-18-20-28-25-29(32)26(4)27(5)30(28)33/h25H,6-24H2,1-5H3/q+1.
What are the key properties of tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium?
tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium has a molecular weight of 460.77 g/mol, XLogP of 8.13, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]azanium is sourced from PubChem (CID 70848313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).