N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane

C24H46N2OS — CID 156877957

IUPACN,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane
SMILESC=C/C(=C\C=C(/C=C)S(=O)N1CCC(N(CC)CC)CC1)C(C)C.CC.CC
InChIInChI=1S/C20H34N2OS.2C2H6/c1-7-18(17(5)6)11-12-20(8-2)24(23)22-15-13-19(14-16-22)21(9-3)10-4;2*1-2/h7-8,11-12,17,19H,1-2,9-10,13-16H2,3-6H3;2*1-2H3/b18-11+,20-12+;;
InChIKeyXVHCLQYRIQGKNT-KRGNHQLVSA-N
MW410.71 g/mol
LogP6.35
Rot. Bonds9

About N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane

N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane (PubChem CID 156877957) has the molecular formula C24H46N2OS and a molecular weight of 410.71 g/mol. Its IUPAC name is N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane.

Molecular Properties

Compound NameN,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane
PubChem CID156877957
Molecular FormulaC24H46N2OS
Molecular Weight410.71 g/mol
Exact Mass410.33
IUPAC NameN,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane
SMILESC=C/C(=C\C=C(/C=C)S(=O)N1CCC(N(CC)CC)CC1)C(C)C.CC.CC
InChIInChI=1S/C20H34N2OS.2C2H6/c1-7-18(17(5)6)11-12-20(8-2)24(23)22-15-13-19(14-16-22)21(9-3)10-4;2*1-2/h7-8,11-12,17,19H,1-2,9-10,13-16H2,3-6H3;2*1-2H3/b18-11+,20-12+;;
InChIKeyXVHCLQYRIQGKNT-KRGNHQLVSA-N
XLogP6.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.71
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane?
The IUPAC name of N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane (CID 156877957) is N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane.
What is the SMILES notation for N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane?
The canonical SMILES for N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane is C=C/C(=C\C=C(/C=C)S(=O)N1CCC(N(CC)CC)CC1)C(C)C.CC.CC.
What is the InChIKey of N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane?
The InChIKey is XVHCLQYRIQGKNT-KRGNHQLVSA-N. The full InChI is InChI=1S/C20H34N2OS.2C2H6/c1-7-18(17(5)6)11-12-20(8-2)24(23)22-15-13-19(14-16-22)21(9-3)10-4;2*1-2/h7-8,11-12,17,19H,1-2,9-10,13-16H2,3-6H3;2*1-2H3/b18-11+,20-12+;;.
What are the key properties of N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane?
N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane has a molecular weight of 410.71 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[(3E,5Z)-6-propan-2-ylocta-1,3,5,7-tetraen-3-yl]sulfinylpiperidin-4-amine;ethane is sourced from PubChem (CID 156877957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).