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

C22H29ClN6O4 — CID 21143828

IUPAC14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride
SMILESCN(C)CCN1C(=O)N(CCN(C)C)c2c3cc(O)ccc3nc3c([NH+]([O-])O)ccc1c23.Cl
InChIInChI=1S/C22H28N6O4.ClH/c1-24(2)9-11-26-17-7-8-18(28(31)32)20-19(17)21(27(22(26)30)12-10-25(3)4)15-13-14(29)5-6-16(15)23-20;/h5-8,13,28-29,31H,9-12H2,1-4H3;1H
InChIKeyNEMHFGMLNVJVHS-UHFFFAOYSA-N
MW476.97 g/mol
LogP1.79
Rot. Bonds7

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

14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride (PubChem CID 21143828) has the molecular formula C22H29ClN6O4 and a molecular weight of 476.97 g/mol. Its IUPAC name is 14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride.

Molecular Properties

Compound Name14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride
PubChem CID21143828
Molecular FormulaC22H29ClN6O4
Molecular Weight476.97 g/mol
Exact Mass476.19
IUPAC Name14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride
SMILESCN(C)CCN1C(=O)N(CCN(C)C)c2c3cc(O)ccc3nc3c([NH+]([O-])O)ccc1c23.Cl
InChIInChI=1S/C22H28N6O4.ClH/c1-24(2)9-11-26-17-7-8-18(28(31)32)20-19(17)21(27(22(26)30)12-10-25(3)4)15-13-14(29)5-6-16(15)23-20;/h5-8,13,28-29,31H,9-12H2,1-4H3;1H
InChIKeyNEMHFGMLNVJVHS-UHFFFAOYSA-N
XLogP1.79
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
The IUPAC name of 14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride (CID 21143828) is 14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride.
What is the SMILES notation for 14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
The canonical SMILES for 14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride is CN(C)CCN1C(=O)N(CCN(C)C)c2c3cc(O)ccc3nc3c([NH+]([O-])O)ccc1c23.Cl.
What is the InChIKey of 14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
The InChIKey is NEMHFGMLNVJVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4.ClH/c1-24(2)9-11-26-17-7-8-18(28(31)32)20-19(17)21(27(22(26)30)12-10-25(3)4)15-13-14(29)5-6-16(15)23-20;/h5-8,13,28-29,31H,9-12H2,1-4H3;1H.
What are the key properties of 14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride has a molecular weight of 476.97 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-bis[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride is sourced from PubChem (CID 21143828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).