8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene

C19H14N3S+ — CID 23427225

IUPAC8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene
SMILESC[n+]1ccc2c3c4c(c5scnc5c31)CCN4c1ccccc1-2
InChIInChI=1S/C19H14N3S/c1-21-8-6-12-11-4-2-3-5-14(11)22-9-7-13-17(22)15(12)18(21)16-19(13)23-10-20-16/h2-6,8,10H,7,9H2,1H3/q+1
InChIKeyDBPAAQRHWUEYJE-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.95
Rot. Bonds

About 8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene

8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene (PubChem CID 23427225) has the molecular formula C19H14N3S+ and a molecular weight of 316.41 g/mol. Its IUPAC name is 8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene.

Molecular Properties

Compound Name8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene
PubChem CID23427225
Molecular FormulaC19H14N3S+
Molecular Weight316.41 g/mol
Exact Mass316.09
IUPAC Name8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene
SMILESC[n+]1ccc2c3c4c(c5scnc5c31)CCN4c1ccccc1-2
InChIInChI=1S/C19H14N3S/c1-21-8-6-12-11-4-2-3-5-14(11)22-9-7-13-17(22)15(12)18(21)16-19(13)23-10-20-16/h2-6,8,10H,7,9H2,1H3/q+1
InChIKeyDBPAAQRHWUEYJE-UHFFFAOYSA-N
XLogP3.95
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene?
The IUPAC name of 8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene (CID 23427225) is 8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene.
What is the SMILES notation for 8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene?
The canonical SMILES for 8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene is C[n+]1ccc2c3c4c(c5scnc5c31)CCN4c1ccccc1-2.
What is the InChIKey of 8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene?
The InChIKey is DBPAAQRHWUEYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N3S/c1-21-8-6-12-11-4-2-3-5-14(11)22-9-7-13-17(22)15(12)18(21)16-19(13)23-10-20-16/h2-6,8,10H,7,9H2,1H3/q+1.
What are the key properties of 8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene?
8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene has a molecular weight of 316.41 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-thia-5,18-diaza-8-azoniahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16-nonaene is sourced from PubChem (CID 23427225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).