1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane

C14H24N2OS — CID 156877865

IUPAC1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane
SMILESC=C/C(C)=C\C=C(/C)S(=O)N1CCCN(C)CC1
InChIInChI=1S/C14H24N2OS/c1-5-13(2)7-8-14(3)18(17)16-10-6-9-15(4)11-12-16/h5,7-8H,1,6,9-12H2,2-4H3/b13-7-,14-8+
InChIKeyFCTMIEDITMKPNE-MFUUIURDSA-N
MW268.43 g/mol
LogP2.32
Rot. Bonds4

About 1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane

1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane (PubChem CID 156877865) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane
PubChem CID156877865
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane
SMILESC=C/C(C)=C\C=C(/C)S(=O)N1CCCN(C)CC1
InChIInChI=1S/C14H24N2OS/c1-5-13(2)7-8-14(3)18(17)16-10-6-9-15(4)11-12-16/h5,7-8H,1,6,9-12H2,2-4H3/b13-7-,14-8+
InChIKeyFCTMIEDITMKPNE-MFUUIURDSA-N
XLogP2.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4,8,12-tetramethyl-1,4,8,12-tetrazacyclopentadecane
CID 15198794
1,4,7-trimethyl-1,4,7-triazecane
CID 15461213
1-(4-methylpiperazin-1-yl)prop-2-en-1-one;1-piperidin-1-ylprop-2-en-1-one
CID 70520596
ethane;1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 142979179
1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine
CID 144712757
(3E)-3-methylhexa-1,3,5-triene
CID 5367380
1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 162736650
[(Z)-but-2-en-2-yl]-[1-(4-methyl-1,4-diazepan-1-yl)prop-2-enyl]diazene
CID 134406811
methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone
CID 91394347
(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-amine
CID 88998044
N-[2-(4-methyl-1,4-diazepan-1-yl)cyclopentyl]prop-2-enamide
CID 146107005
azanium;1-methylpyrrolidine;acetate
CID 69436437

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane (CID 156877865) is 1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane is C=C/C(C)=C\C=C(/C)S(=O)N1CCCN(C)CC1.
What is the InChIKey of 1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane?
The InChIKey is FCTMIEDITMKPNE-MFUUIURDSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-5-13(2)7-8-14(3)18(17)16-10-6-9-15(4)11-12-16/h5,7-8H,1,6,9-12H2,2-4H3/b13-7-,14-8+.
What are the key properties of 1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane?
1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane has a molecular weight of 268.43 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane is sourced from PubChem (CID 156877865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).