14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride

C18H20ClN5O4 — CID 135801322

IUPAC14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride
SMILESCN(C)CCn1c(=O)nc2c3c(c([NH+]([O-])O)ccc31)Nc1ccc(O)cc1-2.Cl
InChIInChI=1S/C18H19N5O4.ClH/c1-21(2)7-8-22-13-5-6-14(23(26)27)17-15(13)16(20-18(22)25)11-9-10(24)3-4-12(11)19-17;/h3-6,9,19,23-24,26H,7-8H2,1-2H3;1H
InChIKeyQCNFIGQYWBYOJD-UHFFFAOYSA-N
MW405.84 g/mol
LogP1.21
Rot. Bonds4

About 14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride

14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride (PubChem CID 135801322) has the molecular formula C18H20ClN5O4 and a molecular weight of 405.84 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride.

Molecular Properties

Compound Name14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride
PubChem CID135801322
Molecular FormulaC18H20ClN5O4
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride
SMILESCN(C)CCn1c(=O)nc2c3c(c([NH+]([O-])O)ccc31)Nc1ccc(O)cc1-2.Cl
InChIInChI=1S/C18H19N5O4.ClH/c1-21(2)7-8-22-13-5-6-14(23(26)27)17-15(13)16(20-18(22)25)11-9-10(24)3-4-12(11)19-17;/h3-6,9,19,23-24,26H,7-8H2,1-2H3;1H
InChIKeyQCNFIGQYWBYOJD-UHFFFAOYSA-N
XLogP1.21
TPSA118.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
The IUPAC name of 14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride (CID 135801322) is 14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride.
What is the SMILES notation for 14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
The canonical SMILES for 14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride is CN(C)CCn1c(=O)nc2c3c(c([NH+]([O-])O)ccc31)Nc1ccc(O)cc1-2.Cl.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
The InChIKey is QCNFIGQYWBYOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4.ClH/c1-21(2)7-8-22-13-5-6-14(23(26)27)17-15(13)16(20-18(22)25)11-9-10(24)3-4-12(11)19-17;/h3-6,9,19,23-24,26H,7-8H2,1-2H3;1H.
What are the key properties of 14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride has a molecular weight of 405.84 g/mol, XLogP of 1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride is sourced from PubChem (CID 135801322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).