2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene

C34H35N2OS4+ — CID 58859049

IUPAC2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
SMILESCOSc1ccc2c3c1CCCN3/C(=C/C1=CC3=C/C(=C/c4sc5ccc(SC)c6c5[n+]4CCC6)CCC3CC1)S2
InChIInChI=1S/C34H35N2OS4/c1-37-41-28-12-14-30-34-26(28)6-4-16-36(34)32(40-30)20-22-8-10-23-9-7-21(17-24(23)18-22)19-31-35-15-3-5-25-27(38-2)11-13-29(39-31)33(25)35/h11-14,17-20,23H,3-10,15-16H2,1-2H3/q+1
InChIKeyZVCRCAHFMIHKDN-UHFFFAOYSA-N
MW615.94 g/mol
LogP9.35
Rot. Bonds5

About 2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene

2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene (PubChem CID 58859049) has the molecular formula C34H35N2OS4+ and a molecular weight of 615.94 g/mol. Its IUPAC name is 2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene.

Molecular Properties

Compound Name2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
PubChem CID58859049
Molecular FormulaC34H35N2OS4+
Molecular Weight615.94 g/mol
Exact Mass615.16
IUPAC Name2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
SMILESCOSc1ccc2c3c1CCCN3/C(=C/C1=CC3=C/C(=C/c4sc5ccc(SC)c6c5[n+]4CCC6)CCC3CC1)S2
InChIInChI=1S/C34H35N2OS4/c1-37-41-28-12-14-30-34-26(28)6-4-16-36(34)32(40-30)20-22-8-10-23-9-7-21(17-24(23)18-22)19-31-35-15-3-5-25-27(38-2)11-13-29(39-31)33(25)35/h11-14,17-20,23H,3-10,15-16H2,1-2H3/q+1
InChIKeyZVCRCAHFMIHKDN-UHFFFAOYSA-N
XLogP9.35
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.94
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The IUPAC name of 2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene (CID 58859049) is 2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene.
What is the SMILES notation for 2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The canonical SMILES for 2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene is COSc1ccc2c3c1CCCN3/C(=C/C1=CC3=C/C(=C/c4sc5ccc(SC)c6c5[n+]4CCC6)CCC3CC1)S2.
What is the InChIKey of 2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The InChIKey is ZVCRCAHFMIHKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N2OS4/c1-37-41-28-12-14-30-34-26(28)6-4-16-36(34)32(40-30)20-22-8-10-23-9-7-21(17-24(23)18-22)19-31-35-15-3-5-25-27(38-2)11-13-29(39-31)33(25)35/h11-14,17-20,23H,3-10,15-16H2,1-2H3/q+1.
What are the key properties of 2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene has a molecular weight of 615.94 g/mol, XLogP of 9.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[7-[(Z)-(7-methoxysulfanyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene is sourced from PubChem (CID 58859049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).