(Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane

C24H46N2S — CID 144650401

IUPAC(Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane
SMILESCC.CCCCCCC1=C(/C(=C/C(C)N)NC)SC2(CCCCCC)CC12
InChIInChI=1S/C22H40N2S.C2H6/c1-5-7-9-11-13-18-19-16-22(19,14-12-10-8-6-2)25-21(18)20(24-4)15-17(3)23;1-2/h15,17,19,24H,5-14,16,23H2,1-4H3;1-2H3/b20-15-;
InChIKeyNWRRIUSHYNAGDN-CRDKNBMZSA-N
MW394.71 g/mol
LogP7.16
Rot. Bonds13

About (Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane

(Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane (PubChem CID 144650401) has the molecular formula C24H46N2S and a molecular weight of 394.71 g/mol. Its IUPAC name is (Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane.

Molecular Properties

Compound Name(Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane
PubChem CID144650401
Molecular FormulaC24H46N2S
Molecular Weight394.71 g/mol
Exact Mass394.34
IUPAC Name(Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane
SMILESCC.CCCCCCC1=C(/C(=C/C(C)N)NC)SC2(CCCCCC)CC12
InChIInChI=1S/C22H40N2S.C2H6/c1-5-7-9-11-13-18-19-16-22(19,14-12-10-8-6-2)25-21(18)20(24-4)15-17(3)23;1-2/h15,17,19,24H,5-14,16,23H2,1-4H3;1-2H3/b20-15-;
InChIKeyNWRRIUSHYNAGDN-CRDKNBMZSA-N
XLogP7.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.71
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane?
The IUPAC name of (Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane (CID 144650401) is (Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane.
What is the SMILES notation for (Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane?
The canonical SMILES for (Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane is CC.CCCCCCC1=C(/C(=C/C(C)N)NC)SC2(CCCCCC)CC12.
What is the InChIKey of (Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane?
The InChIKey is NWRRIUSHYNAGDN-CRDKNBMZSA-N. The full InChI is InChI=1S/C22H40N2S.C2H6/c1-5-7-9-11-13-18-19-16-22(19,14-12-10-8-6-2)25-21(18)20(24-4)15-17(3)23;1-2/h15,17,19,24H,5-14,16,23H2,1-4H3;1-2H3/b20-15-;.
What are the key properties of (Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane?
(Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane has a molecular weight of 394.71 g/mol, XLogP of 7.16, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane is sourced from PubChem (CID 144650401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).