N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide

C19H16N5O3S+ — CID 16680962

IUPACN,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide
SMILESCN(C)S(=O)(=O)n1c2ccccc2n2c(=O)c3ccc4ccccc4[n+]3nc12
InChIInChI=1S/C19H16N5O3S/c1-21(2)28(26,27)24-16-10-6-5-9-15(16)22-18(25)17-12-11-13-7-3-4-8-14(13)23(17)20-19(22)24/h3-12H,1-2H3/q+1
InChIKeyFFKBVDBXZSENNA-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.20
Rot. Bonds2

About N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide

N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide (PubChem CID 16680962) has the molecular formula C19H16N5O3S+ and a molecular weight of 394.44 g/mol. Its IUPAC name is N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide
PubChem CID16680962
Molecular FormulaC19H16N5O3S+
Molecular Weight394.44 g/mol
Exact Mass394.10
IUPAC NameN,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide
SMILESCN(C)S(=O)(=O)n1c2ccccc2n2c(=O)c3ccc4ccccc4[n+]3nc12
InChIInChI=1S/C19H16N5O3S/c1-21(2)28(26,27)24-16-10-6-5-9-15(16)22-18(25)17-12-11-13-7-3-4-8-14(13)23(17)20-19(22)24/h3-12H,1-2H3/q+1
InChIKeyFFKBVDBXZSENNA-UHFFFAOYSA-N
XLogP1.20
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide?
The IUPAC name of N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide (CID 16680962) is N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide.
What is the SMILES notation for N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide?
The canonical SMILES for N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide is CN(C)S(=O)(=O)n1c2ccccc2n2c(=O)c3ccc4ccccc4[n+]3nc12.
What is the InChIKey of N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide?
The InChIKey is FFKBVDBXZSENNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N5O3S/c1-21(2)28(26,27)24-16-10-6-5-9-15(16)22-18(25)17-12-11-13-7-3-4-8-14(13)23(17)20-19(22)24/h3-12H,1-2H3/q+1.
What are the key properties of N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide?
N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide has a molecular weight of 394.44 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-oxo-3,10,12-triaza-13-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,11,14,16,18,20-nonaene-10-sulfonamide is sourced from PubChem (CID 16680962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).