N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane

C25H52N2S — CID 164866848

IUPACN,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane
SMILESC=C1SC(CCC)/C(=C\CC)N(CC(C)N(C)C)/C1=C/CC.CC.CC.CC
InChIInChI=1S/C19H34N2S.3C2H6/c1-8-11-17-16(5)22-19(13-10-3)18(12-9-2)21(17)14-15(4)20(6)7;3*1-2/h11-12,15,19H,5,8-10,13-14H2,1-4,6-7H3;3*1-2H3/b17-11+,18-12+;;;
InChIKeyODZPVQRDYXSHOD-MCRPVJKSSA-N
MW412.77 g/mol
LogP8.33
Rot. Bonds7

About N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane

N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane (PubChem CID 164866848) has the molecular formula C25H52N2S and a molecular weight of 412.77 g/mol. Its IUPAC name is N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane.

Molecular Properties

Compound NameN,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane
PubChem CID164866848
Molecular FormulaC25H52N2S
Molecular Weight412.77 g/mol
Exact Mass412.39
IUPAC NameN,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane
SMILESC=C1SC(CCC)/C(=C\CC)N(CC(C)N(C)C)/C1=C/CC.CC.CC.CC
InChIInChI=1S/C19H34N2S.3C2H6/c1-8-11-17-16(5)22-19(13-10-3)18(12-9-2)21(17)14-15(4)20(6)7;3*1-2/h11-12,15,19H,5,8-10,13-14H2,1-4,6-7H3;3*1-2H3/b17-11+,18-12+;;;
InChIKeyODZPVQRDYXSHOD-MCRPVJKSSA-N
XLogP8.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.77
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane?
The IUPAC name of N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane (CID 164866848) is N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane.
What is the SMILES notation for N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane?
The canonical SMILES for N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane is C=C1SC(CCC)/C(=C\CC)N(CC(C)N(C)C)/C1=C/CC.CC.CC.CC.
What is the InChIKey of N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane?
The InChIKey is ODZPVQRDYXSHOD-MCRPVJKSSA-N. The full InChI is InChI=1S/C19H34N2S.3C2H6/c1-8-11-17-16(5)22-19(13-10-3)18(12-9-2)21(17)14-15(4)20(6)7;3*1-2/h11-12,15,19H,5,8-10,13-14H2,1-4,6-7H3;3*1-2H3/b17-11+,18-12+;;;.
What are the key properties of N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane?
N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane has a molecular weight of 412.77 g/mol, XLogP of 8.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(3E,5E)-2-methylidene-6-propyl-3,5-di(propylidene)thiomorpholin-4-yl]propan-2-amine;ethane is sourced from PubChem (CID 164866848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).