7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate

C18H42N6O6 — CID 139054875

IUPAC7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate
SMILESCCCN1Cc2nc(C)[nH]c2CN(CCC)Cc2[nH]c(C)nc2C1.O.O.O.O.O.O
InChIInChI=1S/C18H30N6.6H2O/c1-5-7-23-9-15-17(21-13(3)19-15)11-24(8-6-2)12-18-16(10-23)20-14(4)22-18;;;;;;/h5-12H2,1-4H3,(H,19,21)(H,20,22);6*1H2
InChIKeyQIJXLMMLJBPUIJ-UHFFFAOYSA-N
MW438.57 g/mol
LogP-2.06
Rot. Bonds4

About 7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate

7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate (PubChem CID 139054875) has the molecular formula C18H42N6O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is 7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate.

Molecular Properties

Compound Name7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate
PubChem CID139054875
Molecular FormulaC18H42N6O6
Molecular Weight438.57 g/mol
Exact Mass438.32
IUPAC Name7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate
SMILESCCCN1Cc2nc(C)[nH]c2CN(CCC)Cc2[nH]c(C)nc2C1.O.O.O.O.O.O
InChIInChI=1S/C18H30N6.6H2O/c1-5-7-23-9-15-17(21-13(3)19-15)11-24(8-6-2)12-18-16(10-23)20-14(4)22-18;;;;;;/h5-12H2,1-4H3,(H,19,21)(H,20,22);6*1H2
InChIKeyQIJXLMMLJBPUIJ-UHFFFAOYSA-N
XLogP-2.06
TPSA252.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 5-2.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate?
The IUPAC name of 7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate (CID 139054875) is 7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate.
What is the SMILES notation for 7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate?
The canonical SMILES for 7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate is CCCN1Cc2nc(C)[nH]c2CN(CCC)Cc2[nH]c(C)nc2C1.O.O.O.O.O.O.
What is the InChIKey of 7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate?
The InChIKey is QIJXLMMLJBPUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6.6H2O/c1-5-7-23-9-15-17(21-13(3)19-15)11-24(8-6-2)12-18-16(10-23)20-14(4)22-18;;;;;;/h5-12H2,1-4H3,(H,19,21)(H,20,22);6*1H2.
What are the key properties of 7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate?
7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate has a molecular weight of 438.57 g/mol, XLogP of -2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-dimethyl-3,11-dipropyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;hexahydrate is sourced from PubChem (CID 139054875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).