2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

C30H28ClN2S2+ — CID 72610056

IUPAC2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESClC1=C(C=Cc2sc3cccc4c3[n+]2CCC4)CCCC1=CC=C1Sc2cccc3c2N1CCC3
InChIInChI=1S/C30H28ClN2S2/c31-28-20(14-16-26-32-18-4-10-22-8-2-12-24(34-26)29(22)32)6-1-7-21(28)15-17-27-33-19-5-11-23-9-3-13-25(35-27)30(23)33/h2-3,8-9,12-17H,1,4-7,10-11,18-19H2/q+1
InChIKeyHOFXJVPFFSQHSL-UHFFFAOYSA-N
MW516.16 g/mol
LogP8.15
Rot. Bonds3

About 2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (PubChem CID 72610056) has the molecular formula C30H28ClN2S2+ and a molecular weight of 516.16 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
PubChem CID72610056
Molecular FormulaC30H28ClN2S2+
Molecular Weight516.16 g/mol
Exact Mass515.14
IUPAC Name2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESClC1=C(C=Cc2sc3cccc4c3[n+]2CCC4)CCCC1=CC=C1Sc2cccc3c2N1CCC3
InChIInChI=1S/C30H28ClN2S2/c31-28-20(14-16-26-32-18-4-10-22-8-2-12-24(34-26)29(22)32)6-1-7-21(28)15-17-27-33-19-5-11-23-9-3-13-25(35-27)30(23)33/h2-3,8-9,12-17H,1,4-7,10-11,18-19H2/q+1
InChIKeyHOFXJVPFFSQHSL-UHFFFAOYSA-N
XLogP8.15
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.16
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The IUPAC name of 2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (CID 72610056) is 2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.
What is the SMILES notation for 2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The canonical SMILES for 2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is ClC1=C(C=Cc2sc3cccc4c3[n+]2CCC4)CCCC1=CC=C1Sc2cccc3c2N1CCC3.
What is the InChIKey of 2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The InChIKey is HOFXJVPFFSQHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN2S2/c31-28-20(14-16-26-32-18-4-10-22-8-2-12-24(34-26)29(22)32)6-1-7-21(28)15-17-27-33-19-5-11-23-9-3-13-25(35-27)30(23)33/h2-3,8-9,12-17H,1,4-7,10-11,18-19H2/q+1.
What are the key properties of 2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene has a molecular weight of 516.16 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is sourced from PubChem (CID 72610056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).