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

C22H42N2OS — CID 156877835

IUPACN,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine;2-methylpropane
SMILESC=C/C(=C\C=C(/CC)S(=O)N1CCC(N(C)C)CC1)C(C)C.CC(C)C
InChIInChI=1S/C18H32N2OS.C4H10/c1-7-16(15(3)4)9-10-18(8-2)22(21)20-13-11-17(12-14-20)19(5)6;1-4(2)3/h7,9-10,15,17H,1,8,11-14H2,2-6H3;4H,1-3H3/b16-9+,18-10+;
InChIKeyUDDKSGHXHXDRKH-LNNLPPQUSA-N
MW382.66 g/mol
LogP5.40
Rot. Bonds7

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

N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine;2-methylpropane (PubChem CID 156877835) has the molecular formula C22H42N2OS and a molecular weight of 382.66 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;2-methylpropane.

Molecular Properties

Compound NameN,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine;2-methylpropane
PubChem CID156877835
Molecular FormulaC22H42N2OS
Molecular Weight382.66 g/mol
Exact Mass382.30
IUPAC NameN,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine;2-methylpropane
SMILESC=C/C(=C\C=C(/CC)S(=O)N1CCC(N(C)C)CC1)C(C)C.CC(C)C
InChIInChI=1S/C18H32N2OS.C4H10/c1-7-16(15(3)4)9-10-18(8-2)22(21)20-13-11-17(12-14-20)19(5)6;1-4(2)3/h7,9-10,15,17H,1,8,11-14H2,2-6H3;4H,1-3H3/b16-9+,18-10+;
InChIKeyUDDKSGHXHXDRKH-LNNLPPQUSA-N
XLogP5.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 55.40
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;2-methylpropane?
The IUPAC name of N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine;2-methylpropane (CID 156877835) is N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine;2-methylpropane.
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;2-methylpropane?
The canonical SMILES for N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine;2-methylpropane is C=C/C(=C\C=C(/CC)S(=O)N1CCC(N(C)C)CC1)C(C)C.CC(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;2-methylpropane?
The InChIKey is UDDKSGHXHXDRKH-LNNLPPQUSA-N. The full InChI is InChI=1S/C18H32N2OS.C4H10/c1-7-16(15(3)4)9-10-18(8-2)22(21)20-13-11-17(12-14-20)19(5)6;1-4(2)3/h7,9-10,15,17H,1,8,11-14H2,2-6H3;4H,1-3H3/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;2-methylpropane?
N,N-dimethyl-1-[(3E,5Z)-6-propan-2-ylocta-3,5,7-trien-3-yl]sulfinylpiperidin-4-amine;2-methylpropane has a molecular weight of 382.66 g/mol, XLogP of 5.40, 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;2-methylpropane is sourced from PubChem (CID 156877835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).