N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine

C18H32N2S — CID 122424797

IUPACN-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine
SMILESC=C/C=C/N(CC(C)CN(C)C)C(/C=C\CC)=C\SCC
InChIInChI=1S/C18H32N2S/c1-7-10-12-18(16-21-9-3)20(13-11-8-2)15-17(4)14-19(5)6/h8,10-13,16-17H,2,7,9,14-15H2,1,3-6H3/b12-10-,13-11+,18-16-
InChIKeyDXGOLVPZXBCCOM-XHYDIZAJSA-N
MW308.54 g/mol
LogP4.75
Rot. Bonds11

About N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine

N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine (PubChem CID 122424797) has the molecular formula C18H32N2S and a molecular weight of 308.54 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine
PubChem CID122424797
Molecular FormulaC18H32N2S
Molecular Weight308.54 g/mol
Exact Mass308.23
IUPAC NameN-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine
SMILESC=C/C=C/N(CC(C)CN(C)C)C(/C=C\CC)=C\SCC
InChIInChI=1S/C18H32N2S/c1-7-10-12-18(16-21-9-3)20(13-11-8-2)15-17(4)14-19(5)6/h8,10-13,16-17H,2,7,9,14-15H2,1,3-6H3/b12-10-,13-11+,18-16-
InChIKeyDXGOLVPZXBCCOM-XHYDIZAJSA-N
XLogP4.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine (CID 122424797) is N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine is C=C/C=C/N(CC(C)CN(C)C)C(/C=C\CC)=C\SCC.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine?
The InChIKey is DXGOLVPZXBCCOM-XHYDIZAJSA-N. The full InChI is InChI=1S/C18H32N2S/c1-7-10-12-18(16-21-9-3)20(13-11-8-2)15-17(4)14-19(5)6/h8,10-13,16-17H,2,7,9,14-15H2,1,3-6H3/b12-10-,13-11+,18-16-.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine?
N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine has a molecular weight of 308.54 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 122424797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).