ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine

C20H31N2S+ — CID 153346752

IUPACethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine
SMILESC=C/C=C(\C=C/C)c1sc2cc(C)ccc2[n+]1C.CC.CNC
InChIInChI=1S/C16H18NS.C2H7N.C2H6/c1-5-7-13(8-6-2)16-17(4)14-10-9-12(3)11-15(14)18-16;1-3-2;1-2/h5-11H,1H2,2-4H3;3H,1-2H3;1-2H3/q+1;;/b8-6-,13-7+;;
InChIKeyQMSILHNDAGUFIO-MKWZZQCTSA-N
MW331.55 g/mol
LogP5.04
Rot. Bonds3

About ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine

ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine (PubChem CID 153346752) has the molecular formula C20H31N2S+ and a molecular weight of 331.55 g/mol. Its IUPAC name is ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine.

Molecular Properties

Compound Nameethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine
PubChem CID153346752
Molecular FormulaC20H31N2S+
Molecular Weight331.55 g/mol
Exact Mass331.22
IUPAC Nameethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine
SMILESC=C/C=C(\C=C/C)c1sc2cc(C)ccc2[n+]1C.CC.CNC
InChIInChI=1S/C16H18NS.C2H7N.C2H6/c1-5-7-13(8-6-2)16-17(4)14-10-9-12(3)11-15(14)18-16;1-3-2;1-2/h5-11H,1H2,2-4H3;3H,1-2H3;1-2H3/q+1;;/b8-6-,13-7+;;
InChIKeyQMSILHNDAGUFIO-MKWZZQCTSA-N
XLogP5.04
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyridine
CID 143178055
ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
CID 142469927
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
CID 170717707
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995
N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]naphthalen-2-amine
CID 145442455
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethylcarbazole
CID 143924149
1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
CID 145073246
3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline
CID 144540020
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol
CID 170956162
1-ethyl-3-[(3E,5E)-hepta-1,3,5-trien-4-yl]benzene
CID 145212494

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine?
The IUPAC name of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine (CID 153346752) is ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine.
What is the SMILES notation for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine?
The canonical SMILES for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine is C=C/C=C(\C=C/C)c1sc2cc(C)ccc2[n+]1C.CC.CNC.
What is the InChIKey of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine?
The InChIKey is QMSILHNDAGUFIO-MKWZZQCTSA-N. The full InChI is InChI=1S/C16H18NS.C2H7N.C2H6/c1-5-7-13(8-6-2)16-17(4)14-10-9-12(3)11-15(14)18-16;1-3-2;1-2/h5-11H,1H2,2-4H3;3H,1-2H3;1-2H3/q+1;;/b8-6-,13-7+;;.
What are the key properties of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine?
ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine has a molecular weight of 331.55 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine is sourced from PubChem (CID 153346752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).