N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine

C18H17N3O2S — CID 54587629

IUPACN,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine
SMILESCN(C)CCn1cc2c([N+](=O)[O-])ccc3c2c1-c1ccccc1S3
InChIInChI=1S/C18H17N3O2S/c1-19(2)9-10-20-11-13-14(21(22)23)7-8-16-17(13)18(20)12-5-3-4-6-15(12)24-16/h3-8,11H,9-10H2,1-2H3
InChIKeyHXHBNWSKOHTBEU-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.24
Rot. Bonds4

About N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine

N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine (PubChem CID 54587629) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine
PubChem CID54587629
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine
SMILESCN(C)CCn1cc2c([N+](=O)[O-])ccc3c2c1-c1ccccc1S3
InChIInChI=1S/C18H17N3O2S/c1-19(2)9-10-20-11-13-14(21(22)23)7-8-16-17(13)18(20)12-5-3-4-6-15(12)24-16/h3-8,11H,9-10H2,1-2H3
InChIKeyHXHBNWSKOHTBEU-UHFFFAOYSA-N
XLogP4.24
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine (CID 54587629) is N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine is CN(C)CCn1cc2c([N+](=O)[O-])ccc3c2c1-c1ccccc1S3.
What is the InChIKey of N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine?
The InChIKey is HXHBNWSKOHTBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-19(2)9-10-20-11-13-14(21(22)23)7-8-16-17(13)18(20)12-5-3-4-6-15(12)24-16/h3-8,11H,9-10H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine?
N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine has a molecular weight of 339.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(12-nitro-8-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-15-yl)ethanamine is sourced from PubChem (CID 54587629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).