N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine

C20H35NS — CID 170045283

IUPACN-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine
SMILESC=C(C)CC(SCC(C)C(=C)N(C)CC(=C)C(C)C)C(=C)C
InChIInChI=1S/C20H35NS/c1-14(2)11-20(16(5)6)22-13-18(8)19(9)21(10)12-17(7)15(3)4/h15,18,20H,1,5,7,9,11-13H2,2-4,6,8,10H3
InChIKeyBJQXFHNKCFSPBX-UHFFFAOYSA-N
MW321.57 g/mol
LogP5.92
Rot. Bonds11

About N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine

N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine (PubChem CID 170045283) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine.

Molecular Properties

Compound NameN-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine
PubChem CID170045283
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC NameN-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine
SMILESC=C(C)CC(SCC(C)C(=C)N(C)CC(=C)C(C)C)C(=C)C
InChIInChI=1S/C20H35NS/c1-14(2)11-20(16(5)6)22-13-18(8)19(9)21(10)12-17(7)15(3)4/h15,18,20H,1,5,7,9,11-13H2,2-4,6,8,10H3
InChIKeyBJQXFHNKCFSPBX-UHFFFAOYSA-N
XLogP5.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine?
The IUPAC name of N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine (CID 170045283) is N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine.
What is the SMILES notation for N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine?
The canonical SMILES for N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine is C=C(C)CC(SCC(C)C(=C)N(C)CC(=C)C(C)C)C(=C)C.
What is the InChIKey of N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine?
The InChIKey is BJQXFHNKCFSPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NS/c1-14(2)11-20(16(5)6)22-13-18(8)19(9)21(10)12-17(7)15(3)4/h15,18,20H,1,5,7,9,11-13H2,2-4,6,8,10H3.
What are the key properties of N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine?
N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine has a molecular weight of 321.57 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylhexa-1,5-dien-3-ylsulfanyl)-3-methylbut-1-en-2-yl]-N,3-dimethyl-2-methylidenebutan-1-amine is sourced from PubChem (CID 170045283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).