14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride

C24H33ClN6O2S — CID 21143832

IUPAC14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride
SMILESCN(C)CCCN1C(=S)N(CCCN(C)C)c2c3ccccc3nc3c([NH+]([O-])O)ccc1c23.Cl
InChIInChI=1S/C24H32N6O2S.ClH/c1-26(2)13-7-15-28-19-11-12-20(30(31)32)22-21(19)23(17-9-5-6-10-18(17)25-22)29(24(28)33)16-8-14-27(3)4;/h5-6,9-12,30-31H,7-8,13-16H2,1-4H3;1H
InChIKeyLPVLYFOPXRYDCR-UHFFFAOYSA-N
MW505.09 g/mol
LogP3.03
Rot. Bonds9

About 14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride

14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride (PubChem CID 21143832) has the molecular formula C24H33ClN6O2S and a molecular weight of 505.09 g/mol. Its IUPAC name is 14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride.

Molecular Properties

Compound Name14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride
PubChem CID21143832
Molecular FormulaC24H33ClN6O2S
Molecular Weight505.09 g/mol
Exact Mass504.21
IUPAC Name14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride
SMILESCN(C)CCCN1C(=S)N(CCCN(C)C)c2c3ccccc3nc3c([NH+]([O-])O)ccc1c23.Cl
InChIInChI=1S/C24H32N6O2S.ClH/c1-26(2)13-7-15-28-19-11-12-20(30(31)32)22-21(19)23(17-9-5-6-10-18(17)25-22)29(24(28)33)16-8-14-27(3)4;/h5-6,9-12,30-31H,7-8,13-16H2,1-4H3;1H
InChIKeyLPVLYFOPXRYDCR-UHFFFAOYSA-N
XLogP3.03
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.09
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride with MolForge

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Related Compounds

14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-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 21144004
9-[3-(dimethylamino)propylamino]-N-hydroxy-4-methylacridin-1-amine oxide;hydrochloride
CID 21122674
N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine
CID 174930747
14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one
CID 160893782
4-[3-(dimethylamino)propoxy]-N-methylquinazolin-2-amine
CID 80870725
2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CID 86624981
7,18-bis[3-(dimethylamino)propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 3555371
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90158861
3-acridin-9-ylsulfanyl-N,N-dimethylpropan-1-amine
CID 3015682
N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine
CID 110174266
N-hydroxy-9-[3-[[1-[hydroxy(oxido)azaniumyl]acridin-9-yl]amino]propylamino]acridin-1-amine oxide
CID 21143774
2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one
CID 71325764

Frequently Asked Questions

What is the IUPAC name of 14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride?
The IUPAC name of 14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride (CID 21143832) is 14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride.
What is the SMILES notation for 14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride?
The canonical SMILES for 14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride is CN(C)CCCN1C(=S)N(CCCN(C)C)c2c3ccccc3nc3c([NH+]([O-])O)ccc1c23.Cl.
What is the InChIKey of 14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride?
The InChIKey is LPVLYFOPXRYDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2S.ClH/c1-26(2)13-7-15-28-19-11-12-20(30(31)32)22-21(19)23(17-9-5-6-10-18(17)25-22)29(24(28)33)16-8-14-27(3)4;/h5-6,9-12,30-31H,7-8,13-16H2,1-4H3;1H.
What are the key properties of 14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride?
14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride has a molecular weight of 505.09 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride is sourced from PubChem (CID 21143832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).