bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride

C34H50Cl6N6O3 — CID 24837897

IUPACbis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride
SMILESCN(C)CCNC1c2ccccc2OCc2ncccc21.CN(C)CCNC1c2ccccc2OCc2ncccc21.Cl.Cl.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C17H21N3O.6ClH.H2O/c2*1-20(2)11-10-19-17-13-7-5-9-18-15(13)12-21-16-8-4-3-6-14(16)17;;;;;;;/h2*3-9,17,19H,10-12H2,1-2H3;6*1H;1H2
InChIKeyKJEPBVMBUMCNHM-UHFFFAOYSA-N
MW803.53 g/mol
LogP6.14
Rot. Bonds8

About bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride

bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride (PubChem CID 24837897) has the molecular formula C34H50Cl6N6O3 and a molecular weight of 803.53 g/mol. Its IUPAC name is bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride.

Molecular Properties

Compound Namebis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride
PubChem CID24837897
Molecular FormulaC34H50Cl6N6O3
Molecular Weight803.53 g/mol
Exact Mass800.21
IUPAC Namebis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride
SMILESCN(C)CCNC1c2ccccc2OCc2ncccc21.CN(C)CCNC1c2ccccc2OCc2ncccc21.Cl.Cl.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C17H21N3O.6ClH.H2O/c2*1-20(2)11-10-19-17-13-7-5-9-18-15(13)12-21-16-8-4-3-6-14(16)17;;;;;;;/h2*3-9,17,19H,10-12H2,1-2H3;6*1H;1H2
InChIKeyKJEPBVMBUMCNHM-UHFFFAOYSA-N
XLogP6.14
TPSA106.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.53
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride?
The IUPAC name of bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride (CID 24837897) is bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride.
What is the SMILES notation for bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride?
The canonical SMILES for bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride is CN(C)CCNC1c2ccccc2OCc2ncccc21.CN(C)CCNC1c2ccccc2OCc2ncccc21.Cl.Cl.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride?
The InChIKey is KJEPBVMBUMCNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H21N3O.6ClH.H2O/c2*1-20(2)11-10-19-17-13-7-5-9-18-15(13)12-21-16-8-4-3-6-14(16)17;;;;;;;/h2*3-9,17,19H,10-12H2,1-2H3;6*1H;1H2.
What are the key properties of bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride?
bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride has a molecular weight of 803.53 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride is sourced from PubChem (CID 24837897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).