4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane

C21H41ClN+ — CID 145093400

IUPAC4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane
SMILESCCCCCC.CC[N+](C)(CC)CCCCC1C=CC(Cl)=CC1
InChIInChI=1S/C15H27ClN.C6H14/c1-4-17(3,5-2)13-7-6-8-14-9-11-15(16)12-10-14;1-3-5-6-4-2/h9,11-12,14H,4-8,10,13H2,1-3H3;3-6H2,1-2H3/q+1;
InChIKeyUQYKVVHHBMJJKC-UHFFFAOYSA-N
MW343.02 g/mol
LogP6.93
Rot. Bonds10

About 4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane

4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane (PubChem CID 145093400) has the molecular formula C21H41ClN+ and a molecular weight of 343.02 g/mol. Its IUPAC name is 4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane.

Molecular Properties

Compound Name4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane
PubChem CID145093400
Molecular FormulaC21H41ClN+
Molecular Weight343.02 g/mol
Exact Mass342.29
IUPAC Name4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane
SMILESCCCCCC.CC[N+](C)(CC)CCCCC1C=CC(Cl)=CC1
InChIInChI=1S/C15H27ClN.C6H14/c1-4-17(3,5-2)13-7-6-8-14-9-11-15(16)12-10-14;1-3-5-6-4-2/h9,11-12,14H,4-8,10,13H2,1-3H3;3-6H2,1-2H3/q+1;
InChIKeyUQYKVVHHBMJJKC-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.02
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

dodecyl-diethyl-methylazanium
CID 14494908
3-decylcyclobutene
CID 174421846
5-butyl-2-methylcyclohexa-1,3-diene
CID 12596747
5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
CID 139627527
4-heptylcyclohexa-1,5-diene-1-carbonitrile
CID 90815913
docosyl-diethyl-methylazanium chloride
CID 87975854
ethyl-methyl-di(undecyl)azanium
CID 156729684
butyl-ethyl-methyl-pentylazanium
CID 87508333
1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene
CID 19005410
2-chloro-5-methylsulfanylcyclohexa-1,3-diene
CID 123390274
4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 19005384
6-pentyl-2-propylcyclohexa-1,3-diene
CID 144896807

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane?
The IUPAC name of 4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane (CID 145093400) is 4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane.
What is the SMILES notation for 4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane?
The canonical SMILES for 4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane is CCCCCC.CC[N+](C)(CC)CCCCC1C=CC(Cl)=CC1.
What is the InChIKey of 4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane?
The InChIKey is UQYKVVHHBMJJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClN.C6H14/c1-4-17(3,5-2)13-7-6-8-14-9-11-15(16)12-10-14;1-3-5-6-4-2/h9,11-12,14H,4-8,10,13H2,1-3H3;3-6H2,1-2H3/q+1;.
What are the key properties of 4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane?
4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane has a molecular weight of 343.02 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane is sourced from PubChem (CID 145093400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).