14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C33H21N2S2+ — CID 58637896

IUPAC14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
SMILESC(=C/c1cc[n+]2c3c(cccc13)Sc1ccccc1-2)\C=c1/ccn2c3ccccc3sc3cccc1c3-2
InChIInChI=1S/C33H21N2S2/c1-3-14-28-26(12-1)34-20-18-22(24-10-6-16-30(36-28)32(24)34)8-5-9-23-19-21-35-27-13-2-4-15-29(27)37-31-17-7-11-25(23)33(31)35/h1-21H/q+1
InChIKeyOFUNADRGQQJZTF-UHFFFAOYSA-N
MW509.68 g/mol
LogP7.95
Rot. Bonds2

About 14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 58637896) has the molecular formula C33H21N2S2+ and a molecular weight of 509.68 g/mol. Its IUPAC name is 14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

Compound Name14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
PubChem CID58637896
Molecular FormulaC33H21N2S2+
Molecular Weight509.68 g/mol
Exact Mass509.11
IUPAC Name14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
SMILESC(=C/c1cc[n+]2c3c(cccc13)Sc1ccccc1-2)\C=c1/ccn2c3ccccc3sc3cccc1c3-2
InChIInChI=1S/C33H21N2S2/c1-3-14-28-26(12-1)34-20-18-22(24-10-6-16-30(36-28)32(24)34)8-5-9-23-19-21-35-27-13-2-4-15-29(27)37-31-17-7-11-25(23)33(31)35/h1-21H/q+1
InChIKeyOFUNADRGQQJZTF-UHFFFAOYSA-N
XLogP7.95
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The IUPAC name of 14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 58637896) is 14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.
What is the SMILES notation for 14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The canonical SMILES for 14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is C(=C/c1cc[n+]2c3c(cccc13)Sc1ccccc1-2)\C=c1/ccn2c3ccccc3sc3cccc1c3-2.
What is the InChIKey of 14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The InChIKey is OFUNADRGQQJZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N2S2/c1-3-14-28-26(12-1)34-20-18-22(24-10-6-16-30(36-28)32(24)34)8-5-9-23-19-21-35-27-13-2-4-15-29(27)37-31-17-7-11-25(23)33(31)35/h1-21H/q+1.
What are the key properties of 14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 509.68 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 58637896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).