N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine

C18H32N2OS — CID 156877836

IUPACN,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine
SMILESC=C/C(=C\C=C(/CC)S(=O)N1CCC(N(C)C)CC1)C(C)C
InChIInChI=1S/C18H32N2OS/c1-7-16(15(3)4)9-10-18(8-2)22(21)20-13-11-17(12-14-20)19(5)6/h7,9-10,15,17H,1,8,11-14H2,2-6H3/b16-9+,18-10+
InChIKeyJKOBUAQFKUKKCT-FRCVOOFRSA-N
MW324.53 g/mol
LogP3.74
Rot. Bonds7

About N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine

N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine (PubChem CID 156877836) has the molecular formula C18H32N2OS and a molecular weight of 324.53 g/mol. Its IUPAC name is N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine
PubChem CID156877836
Molecular FormulaC18H32N2OS
Molecular Weight324.53 g/mol
Exact Mass324.22
IUPAC NameN,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine
SMILESC=C/C(=C\C=C(/CC)S(=O)N1CCC(N(C)C)CC1)C(C)C
InChIInChI=1S/C18H32N2OS/c1-7-16(15(3)4)9-10-18(8-2)22(21)20-13-11-17(12-14-20)19(5)6/h7,9-10,15,17H,1,8,11-14H2,2-6H3/b16-9+,18-10+
InChIKeyJKOBUAQFKUKKCT-FRCVOOFRSA-N
XLogP3.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.53
LogP ≤ 53.74
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-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine?
The IUPAC name of N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine (CID 156877836) is N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine.
What is the SMILES notation for N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine?
The canonical SMILES for N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine is C=C/C(=C\C=C(/CC)S(=O)N1CCC(N(C)C)CC1)C(C)C.
What is the InChIKey of N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine?
The InChIKey is JKOBUAQFKUKKCT-FRCVOOFRSA-N. The full InChI is InChI=1S/C18H32N2OS/c1-7-16(15(3)4)9-10-18(8-2)22(21)20-13-11-17(12-14-20)19(5)6/h7,9-10,15,17H,1,8,11-14H2,2-6H3/b16-9+,18-10+.
What are the key properties of N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine?
N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine has a molecular weight of 324.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine is sourced from PubChem (CID 156877836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).