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

C42H66Cl6N6O3 — CID 24837894

IUPACbis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride
SMILESCC(C)N(CCNC1c2ccccc2OCc2ncccc21)C(C)C.CC(C)N(CCNC1c2ccccc2OCc2ncccc21)C(C)C.Cl.Cl.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C21H29N3O.6ClH.H2O/c2*1-15(2)24(16(3)4)13-12-23-21-17-9-7-11-22-19(17)14-25-20-10-6-5-8-18(20)21;;;;;;;/h2*5-11,15-16,21,23H,12-14H2,1-4H3;6*1H;1H2
InChIKeySGLDUTCNEKOMGP-UHFFFAOYSA-N
MW915.75 g/mol
LogP9.25
Rot. Bonds12

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

bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride (PubChem CID 24837894) has the molecular formula C42H66Cl6N6O3 and a molecular weight of 915.75 g/mol. Its IUPAC name is bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride.

Molecular Properties

Compound Namebis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride
PubChem CID24837894
Molecular FormulaC42H66Cl6N6O3
Molecular Weight915.75 g/mol
Exact Mass912.33
IUPAC Namebis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride
SMILESCC(C)N(CCNC1c2ccccc2OCc2ncccc21)C(C)C.CC(C)N(CCNC1c2ccccc2OCc2ncccc21)C(C)C.Cl.Cl.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C21H29N3O.6ClH.H2O/c2*1-15(2)24(16(3)4)13-12-23-21-17-9-7-11-22-19(17)14-25-20-10-6-5-8-18(20)21;;;;;;;/h2*5-11,15-16,21,23H,12-14H2,1-4H3;6*1H;1H2
InChIKeySGLDUTCNEKOMGP-UHFFFAOYSA-N
XLogP9.25
TPSA106.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.75
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride with MolForge

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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'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride?
The IUPAC name of bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride (CID 24837894) is bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-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'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride?
The canonical SMILES for bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride is CC(C)N(CCNC1c2ccccc2OCc2ncccc21)C(C)C.CC(C)N(CCNC1c2ccccc2OCc2ncccc21)C(C)C.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'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride?
The InChIKey is SGLDUTCNEKOMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H29N3O.6ClH.H2O/c2*1-15(2)24(16(3)4)13-12-23-21-17-9-7-11-22-19(17)14-25-20-10-6-5-8-18(20)21;;;;;;;/h2*5-11,15-16,21,23H,12-14H2,1-4H3;6*1H;1H2.
What are the key properties of bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride?
bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride has a molecular weight of 915.75 g/mol, XLogP of 9.25, 12 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'-di(propan-2-yl)ethane-1,2-diamine);hydrate;hexahydrochloride is sourced from PubChem (CID 24837894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).