2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium

C46H45N2O2S+ — CID 59121483

IUPAC2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium
SMILESCCN1/C(=C/C2=C/C(=C/C=C/c3sc4cc(OC)ccc4[n+]3CCOc3ccc4ccccc4c3)CC(C)(C)C2)Cc2c1ccc1ccccc21
InChIInChI=1S/C46H45N2O2S/c1-5-47-37(28-41-40-15-9-8-13-35(40)18-21-42(41)47)26-33-25-32(30-46(2,3)31-33)11-10-16-45-48(43-22-20-38(49-4)29-44(43)51-45)23-24-50-39-19-17-34-12-6-7-14-36(34)27-39/h6-22,25-27,29H,5,23-24,28,30-31H2,1-4H3/q+1
InChIKeyHBXQPHJSIVRGKG-UHFFFAOYSA-N
MW689.95 g/mol
LogP11.24
Rot. Bonds9

About 2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium

2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium (PubChem CID 59121483) has the molecular formula C46H45N2O2S+ and a molecular weight of 689.95 g/mol. Its IUPAC name is 2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium
PubChem CID59121483
Molecular FormulaC46H45N2O2S+
Molecular Weight689.95 g/mol
Exact Mass689.32
IUPAC Name2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium
SMILESCCN1/C(=C/C2=C/C(=C/C=C/c3sc4cc(OC)ccc4[n+]3CCOc3ccc4ccccc4c3)CC(C)(C)C2)Cc2c1ccc1ccccc21
InChIInChI=1S/C46H45N2O2S/c1-5-47-37(28-41-40-15-9-8-13-35(40)18-21-42(41)47)26-33-25-32(30-46(2,3)31-33)11-10-16-45-48(43-22-20-38(49-4)29-44(43)51-45)23-24-50-39-19-17-34-12-6-7-14-36(34)27-39/h6-22,25-27,29H,5,23-24,28,30-31H2,1-4H3/q+1
InChIKeyHBXQPHJSIVRGKG-UHFFFAOYSA-N
XLogP11.24
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.95
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium (CID 59121483) is 2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium is CCN1/C(=C/C2=C/C(=C/C=C/c3sc4cc(OC)ccc4[n+]3CCOc3ccc4ccccc4c3)CC(C)(C)C2)Cc2c1ccc1ccccc21.
What is the InChIKey of 2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium?
The InChIKey is HBXQPHJSIVRGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N2O2S/c1-5-47-37(28-41-40-15-9-8-13-35(40)18-21-42(41)47)26-33-25-32(30-46(2,3)31-33)11-10-16-45-48(43-22-20-38(49-4)29-44(43)51-45)23-24-50-39-19-17-34-12-6-7-14-36(34)27-39/h6-22,25-27,29H,5,23-24,28,30-31H2,1-4H3/q+1.
What are the key properties of 2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium?
2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium has a molecular weight of 689.95 g/mol, XLogP of 11.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3E)-3-[3-[(E)-(3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium is sourced from PubChem (CID 59121483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).