8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene

C19H14N6O5S — CID 3638837

IUPAC8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
SMILESCOCc1cc(C)nc2sc3c(nc(C)n4c5cc([N+](=O)[O-])c([N+](=O)[O-])cc5nc34)c12
InChIInChI=1S/C19H14N6O5S/c1-8-4-10(7-30-3)15-16-17(31-19(15)20-8)18-22-11-5-13(24(26)27)14(25(28)29)6-12(11)23(18)9(2)21-16/h4-6H,7H2,1-3H3
InChIKeyDMGHITIQPGWTCM-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.23
Rot. Bonds4

About 8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene

8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene (PubChem CID 3638837) has the molecular formula C19H14N6O5S and a molecular weight of 438.43 g/mol. Its IUPAC name is 8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
PubChem CID3638837
Molecular FormulaC19H14N6O5S
Molecular Weight438.43 g/mol
Exact Mass438.07
IUPAC Name8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
SMILESCOCc1cc(C)nc2sc3c(nc(C)n4c5cc([N+](=O)[O-])c([N+](=O)[O-])cc5nc34)c12
InChIInChI=1S/C19H14N6O5S/c1-8-4-10(7-30-3)15-16-17(31-19(15)20-8)18-22-11-5-13(24(26)27)14(25(28)29)6-12(11)23(18)9(2)21-16/h4-6H,7H2,1-3H3
InChIKeyDMGHITIQPGWTCM-UHFFFAOYSA-N
XLogP4.23
TPSA138.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The IUPAC name of 8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene (CID 3638837) is 8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene.
What is the SMILES notation for 8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The canonical SMILES for 8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene is COCc1cc(C)nc2sc3c(nc(C)n4c5cc([N+](=O)[O-])c([N+](=O)[O-])cc5nc34)c12.
What is the InChIKey of 8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The InChIKey is DMGHITIQPGWTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O5S/c1-8-4-10(7-30-3)15-16-17(31-19(15)20-8)18-22-11-5-13(24(26)27)14(25(28)29)6-12(11)23(18)9(2)21-16/h4-6H,7H2,1-3H3.
What are the key properties of 8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene has a molecular weight of 438.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-6,12-dimethyl-16,17-dinitro-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 3638837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).