ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium

C18H34NS+ — CID 170124740

IUPACethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium
SMILESCCC[N+](CC)(CCC)CCSCC1C=CC=CC1C
InChIInChI=1S/C18H34NS/c1-5-12-19(7-3,13-6-2)14-15-20-16-18-11-9-8-10-17(18)4/h8-11,17-18H,5-7,12-16H2,1-4H3/q+1
InChIKeyCMMVPONXHHZHOC-UHFFFAOYSA-N
MW296.54 g/mol
LogP4.75
Rot. Bonds10

About ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium

ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium (PubChem CID 170124740) has the molecular formula C18H34NS+ and a molecular weight of 296.54 g/mol. Its IUPAC name is ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium.

Molecular Properties

Compound Nameethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium
PubChem CID170124740
Molecular FormulaC18H34NS+
Molecular Weight296.54 g/mol
Exact Mass296.24
IUPAC Nameethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium
SMILESCCC[N+](CC)(CCC)CCSCC1C=CC=CC1C
InChIInChI=1S/C18H34NS/c1-5-12-19(7-3,13-6-2)14-15-20-16-18-11-9-8-10-17(18)4/h8-11,17-18H,5-7,12-16H2,1-4H3/q+1
InChIKeyCMMVPONXHHZHOC-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium?
The IUPAC name of ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium (CID 170124740) is ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium.
What is the SMILES notation for ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium?
The canonical SMILES for ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium is CCC[N+](CC)(CCC)CCSCC1C=CC=CC1C.
What is the InChIKey of ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium?
The InChIKey is CMMVPONXHHZHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34NS/c1-5-12-19(7-3,13-6-2)14-15-20-16-18-11-9-8-10-17(18)4/h8-11,17-18H,5-7,12-16H2,1-4H3/q+1.
What are the key properties of ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium?
ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium has a molecular weight of 296.54 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium is sourced from PubChem (CID 170124740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).