(7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine

C22H27N2S+ — CID 90471129

IUPAC(7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine
SMILESCC[n+]1c(/C=C2\C=C3C=C(N(C)C)CCC3CC2)sc2ccccc21
InChIInChI=1S/C22H27N2S/c1-4-24-20-7-5-6-8-21(20)25-22(24)14-16-9-10-17-11-12-19(23(2)3)15-18(17)13-16/h5-8,13-15,17H,4,9-12H2,1-3H3/q+1
InChIKeyYFHPBDIGHHILSA-UHFFFAOYSA-N
MW351.54 g/mol
LogP5.17
Rot. Bonds3

About (7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine

(7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine (PubChem CID 90471129) has the molecular formula C22H27N2S+ and a molecular weight of 351.54 g/mol. Its IUPAC name is (7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine.

Molecular Properties

Compound Name(7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine
PubChem CID90471129
Molecular FormulaC22H27N2S+
Molecular Weight351.54 g/mol
Exact Mass351.19
IUPAC Name(7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine
SMILESCC[n+]1c(/C=C2\C=C3C=C(N(C)C)CCC3CC2)sc2ccccc21
InChIInChI=1S/C22H27N2S/c1-4-24-20-7-5-6-8-21(20)25-22(24)14-16-9-10-17-11-12-19(23(2)3)15-18(17)13-16/h5-8,13-15,17H,4,9-12H2,1-3H3/q+1
InChIKeyYFHPBDIGHHILSA-UHFFFAOYSA-N
XLogP5.17
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole
CID 15962888
2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 22943166
2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 765943
2-[(Z)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 765944
(2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole
CID 44669224
3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole
CID 74075189
3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 765950
(2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 23636741
3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole
CID 72511094
3-ethyl-2-[(E)-[7-[(3-ethyl-5-methylsulfanyl-2H-1,3-benzothiazol-2-yl)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium
CID 58607716
6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 162075235
2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 59953972

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine?
The IUPAC name of (7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine (CID 90471129) is (7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine.
What is the SMILES notation for (7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine?
The canonical SMILES for (7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine is CC[n+]1c(/C=C2\C=C3C=C(N(C)C)CCC3CC2)sc2ccccc21.
What is the InChIKey of (7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine?
The InChIKey is YFHPBDIGHHILSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2S/c1-4-24-20-7-5-6-8-21(20)25-22(24)14-16-9-10-17-11-12-19(23(2)3)15-18(17)13-16/h5-8,13-15,17H,4,9-12H2,1-3H3/q+1.
What are the key properties of (7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine?
(7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine has a molecular weight of 351.54 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine is sourced from PubChem (CID 90471129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).