(2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

C32H30N2O4S — CID 59082515

IUPAC(2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESCC(/C=C/c1cc[n+](CCCSOO[O-])c2ccc3ccccc3c12)=C\C=C1/Oc2cccc3c2N1CCC3
InChIInChI=1S/C32H30N2O4S/c1-23(13-17-30-34-20-5-9-26-8-4-11-29(36-30)32(26)34)12-14-25-18-21-33(19-6-22-39-38-37-35)28-16-15-24-7-2-3-10-27(24)31(25)28/h2-4,7-8,10-18,21H,5-6,9,19-20,22H2,1H3
InChIKeyYNJZRHOZWOSJEJ-UHFFFAOYSA-N
MW538.67 g/mol
LogP6.19
Rot. Bonds9

About (2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

(2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (PubChem CID 59082515) has the molecular formula C32H30N2O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.

Molecular Properties

Compound Name(2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
PubChem CID59082515
Molecular FormulaC32H30N2O4S
Molecular Weight538.67 g/mol
Exact Mass538.19
IUPAC Name(2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESCC(/C=C/c1cc[n+](CCCSOO[O-])c2ccc3ccccc3c12)=C\C=C1/Oc2cccc3c2N1CCC3
InChIInChI=1S/C32H30N2O4S/c1-23(13-17-30-34-20-5-9-26-8-4-11-29(36-30)32(26)34)12-14-25-18-21-33(19-6-22-39-38-37-35)28-16-15-24-7-2-3-10-27(24)31(25)28/h2-4,7-8,10-18,21H,5-6,9,19-20,22H2,1H3
InChIKeyYNJZRHOZWOSJEJ-UHFFFAOYSA-N
XLogP6.19
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The IUPAC name of (2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (CID 59082515) is (2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.
What is the SMILES notation for (2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The canonical SMILES for (2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is CC(/C=C/c1cc[n+](CCCSOO[O-])c2ccc3ccccc3c12)=C\C=C1/Oc2cccc3c2N1CCC3.
What is the InChIKey of (2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The InChIKey is YNJZRHOZWOSJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4S/c1-23(13-17-30-34-20-5-9-26-8-4-11-29(36-30)32(26)34)12-14-25-18-21-33(19-6-22-39-38-37-35)28-16-15-24-7-2-3-10-27(24)31(25)28/h2-4,7-8,10-18,21H,5-6,9,19-20,22H2,1H3.
What are the key properties of (2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
(2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene has a molecular weight of 538.67 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is sourced from PubChem (CID 59082515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).