14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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

C20H24ClN5O3S — CID 135801326

IUPAC14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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
SMILESCOc1ccc2c(c1)-c1nc(=S)n(CCCN(C)C)c3ccc([NH+]([O-])O)c(c13)N2.Cl
InChIInChI=1S/C20H23N5O3S.ClH/c1-23(2)9-4-10-24-15-7-8-16(25(26)27)19-17(15)18(22-20(24)29)13-11-12(28-3)5-6-14(13)21-19;/h5-8,11,21,25-26H,4,9-10H2,1-3H3;1H
InChIKeyBXUNGVJJFBSSLM-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.28
Rot. Bonds6

About 14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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 135801326) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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 CID135801326
Molecular FormulaC20H24ClN5O3S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC Name14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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
SMILESCOc1ccc2c(c1)-c1nc(=S)n(CCCN(C)C)c3ccc([NH+]([O-])O)c(c13)N2.Cl
InChIInChI=1S/C20H23N5O3S.ClH/c1-23(2)9-4-10-24-15-7-8-16(25(26)27)19-17(15)18(22-20(24)29)13-11-12(28-3)5-6-14(13)21-19;/h5-8,11,21,25-26H,4,9-10H2,1-3H3;1H
InChIKeyBXUNGVJJFBSSLM-UHFFFAOYSA-N
XLogP3.28
TPSA90.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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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Related Compounds

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
3-(2,7-dimethoxycarbazol-9-yl)-N,N-dimethylpropan-1-amine
CID 58544929
1-[3-(dimethylamino)propyl]-5-methoxybenzimidazol-2-amine
CID 15955948
23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 21216882
1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindole-3-carbaldehyde
CID 58004720
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]pyrrole-2,5-dione
CID 25028895
3-[3-(dimethylamino)propyl]-8-methoxy-1,5-dimethylpyridazino[4,5-b]indol-4-one
CID 4906216
[1-[3-(dimethylamino)propyl]-5-propan-2-yloxybenzimidazol-2-yl]methanol
CID 82335370
1,9-bis[2-(diethylamino)ethylamino]-N-hydroxy-7-methoxyacridin-4-amine oxide
CID 21142740
23-[3-(dimethylamino)propyl]-7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),7,10,15,17(22),18,20-octaene-5,12-dione
CID 139979023
1-[3-(dimethylamino)propyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carbonitrile
CID 11581954
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

Frequently Asked Questions

What is the IUPAC name of 14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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 135801326) is 14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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 COc1ccc2c(c1)-c1nc(=S)n(CCCN(C)C)c3ccc([NH+]([O-])O)c(c13)N2.Cl.
What is the InChIKey of 14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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 BXUNGVJJFBSSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S.ClH/c1-23(2)9-4-10-24-15-7-8-16(25(26)27)19-17(15)18(22-20(24)29)13-11-12(28-3)5-6-14(13)21-19;/h5-8,11,21,25-26H,4,9-10H2,1-3H3;1H.
What are the key properties of 14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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 449.96 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-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 135801326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).