3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride

C17H26Cl2N6O3S — CID 69193457

IUPAC3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride
SMILESCS(=O)(=O)N1CCn2c(nc3c(N)nc4cccc(CCCN)c4c32)C1.Cl.Cl.O
InChIInChI=1S/C17H22N6O2S.2ClH.H2O/c1-26(24,25)22-8-9-23-13(10-22)21-15-16(23)14-11(5-3-7-18)4-2-6-12(14)20-17(15)19;;;/h2,4,6H,3,5,7-10,18H2,1H3,(H2,19,20);2*1H;1H2
InChIKeyQVTJSUDOPSZKHV-UHFFFAOYSA-N
MW465.41 g/mol
LogP0.85
Rot. Bonds4

About 3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride

3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride (PubChem CID 69193457) has the molecular formula C17H26Cl2N6O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride.

Molecular Properties

Compound Name3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride
PubChem CID69193457
Molecular FormulaC17H26Cl2N6O3S
Molecular Weight465.41 g/mol
Exact Mass464.12
IUPAC Name3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride
SMILESCS(=O)(=O)N1CCn2c(nc3c(N)nc4cccc(CCCN)c4c32)C1.Cl.Cl.O
InChIInChI=1S/C17H22N6O2S.2ClH.H2O/c1-26(24,25)22-8-9-23-13(10-22)21-15-16(23)14-11(5-3-7-18)4-2-6-12(14)20-17(15)19;;;/h2,4,6H,3,5,7-10,18H2,1H3,(H2,19,20);2*1H;1H2
InChIKeyQVTJSUDOPSZKHV-UHFFFAOYSA-N
XLogP0.85
TPSA151.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride?
The IUPAC name of 3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride (CID 69193457) is 3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride.
What is the SMILES notation for 3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride?
The canonical SMILES for 3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride is CS(=O)(=O)N1CCn2c(nc3c(N)nc4cccc(CCCN)c4c32)C1.Cl.Cl.O.
What is the InChIKey of 3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride?
The InChIKey is QVTJSUDOPSZKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S.2ClH.H2O/c1-26(24,25)22-8-9-23-13(10-22)21-15-16(23)14-11(5-3-7-18)4-2-6-12(14)20-17(15)19;;;/h2,4,6H,3,5,7-10,18H2,1H3,(H2,19,20);2*1H;1H2.
What are the key properties of 3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride?
3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride has a molecular weight of 465.41 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine;hydrate;dihydrochloride is sourced from PubChem (CID 69193457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).