2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine

C24H35NS — CID 166884924

IUPAC2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine
SMILESCCCCCCC1=CCC(C(SCCN(C)C)C2=CC=CC=C=C2)C=C1
InChIInChI=1S/C24H35NS/c1-4-5-6-9-12-21-15-17-23(18-16-21)24(26-20-19-25(2)3)22-13-10-7-8-11-14-22/h7-8,10,13-17,23-24H,4-6,9,12,18-20H2,1-3H3
InChIKeyWXVHAEALVAIYFD-UHFFFAOYSA-N
MW369.62 g/mol
LogP6.33
Rot. Bonds11

About 2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine

2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine (PubChem CID 166884924) has the molecular formula C24H35NS and a molecular weight of 369.62 g/mol. Its IUPAC name is 2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine
PubChem CID166884924
Molecular FormulaC24H35NS
Molecular Weight369.62 g/mol
Exact Mass369.25
IUPAC Name2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine
SMILESCCCCCCC1=CCC(C(SCCN(C)C)C2=CC=CC=C=C2)C=C1
InChIInChI=1S/C24H35NS/c1-4-5-6-9-12-21-15-17-23(18-16-21)24(26-20-19-25(2)3)22-13-10-7-8-11-14-22/h7-8,10,13-17,23-24H,4-6,9,12,18-20H2,1-3H3
InChIKeyWXVHAEALVAIYFD-UHFFFAOYSA-N
XLogP6.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.62
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine (CID 166884924) is 2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine is CCCCCCC1=CCC(C(SCCN(C)C)C2=CC=CC=C=C2)C=C1.
What is the InChIKey of 2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is WXVHAEALVAIYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NS/c1-4-5-6-9-12-21-15-17-23(18-16-21)24(26-20-19-25(2)3)22-13-10-7-8-11-14-22/h7-8,10,13-17,23-24H,4-6,9,12,18-20H2,1-3H3.
What are the key properties of 2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine?
2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 369.62 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 166884924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).