12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride

C20H14ClN3S — CID 16680184

IUPAC12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride
SMILES[Cl-].c1ccc2nc3c(cc2c1)Sc1cc2ccccc2[n+]2c1N3CC2
InChIInChI=1S/C20H14N3S.ClH/c1-3-7-15-13(5-1)11-17-19(21-15)23-10-9-22-16-8-4-2-6-14(16)12-18(24-17)20(22)23;/h1-8,11-12H,9-10H2;1H/q+1;/p-1
InChIKeyWXRYUBHDCNNDGA-UHFFFAOYSA-M
MW363.87 g/mol
LogP1.30
Rot. Bonds

About 12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride

12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride (PubChem CID 16680184) has the molecular formula C20H14ClN3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride.

Molecular Properties

Compound Name12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride
PubChem CID16680184
Molecular FormulaC20H14ClN3S
Molecular Weight363.87 g/mol
Exact Mass363.06
IUPAC Name12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride
SMILES[Cl-].c1ccc2nc3c(cc2c1)Sc1cc2ccccc2[n+]2c1N3CC2
InChIInChI=1S/C20H14N3S.ClH/c1-3-7-15-13(5-1)11-17-19(21-15)23-10-9-22-16-8-4-2-6-14(16)12-18(24-17)20(22)23;/h1-8,11-12H,9-10H2;1H/q+1;/p-1
InChIKeyWXRYUBHDCNNDGA-UHFFFAOYSA-M
XLogP1.30
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride?
The IUPAC name of 12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride (CID 16680184) is 12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride.
What is the SMILES notation for 12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride?
The canonical SMILES for 12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride is [Cl-].c1ccc2nc3c(cc2c1)Sc1cc2ccccc2[n+]2c1N3CC2.
What is the InChIKey of 12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride?
The InChIKey is WXRYUBHDCNNDGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14N3S.ClH/c1-3-7-15-13(5-1)11-17-19(21-15)23-10-9-22-16-8-4-2-6-14(16)12-18(24-17)20(22)23;/h1-8,11-12H,9-10H2;1H/q+1;/p-1.
What are the key properties of 12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride?
12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride has a molecular weight of 363.87 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thia-1,3-diaza-21-azoniahexacyclo[11.10.1.02,11.04,9.015,20.021,24]tetracosa-2,4,6,8,10,13,15,17,19,21(24)-decaene chloride is sourced from PubChem (CID 16680184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).