N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride

C19H27Cl3N4 — CID 70357400

IUPACN-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNc1cc2c(nn1)-c1cc(Cl)ccc1CCC2.Cl.Cl
InChIInChI=1S/C19H25ClN4.2ClH/c1-3-24(4-2)11-10-21-18-12-15-7-5-6-14-8-9-16(20)13-17(14)19(15)23-22-18;;/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,22);2*1H
InChIKeyWQRJYHSWAQVYQB-UHFFFAOYSA-N
MW417.81 g/mol
LogP4.88
Rot. Bonds6

About N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride

N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride (PubChem CID 70357400) has the molecular formula C19H27Cl3N4 and a molecular weight of 417.81 g/mol. Its IUPAC name is N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride
PubChem CID70357400
Molecular FormulaC19H27Cl3N4
Molecular Weight417.81 g/mol
Exact Mass416.13
IUPAC NameN-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNc1cc2c(nn1)-c1cc(Cl)ccc1CCC2.Cl.Cl
InChIInChI=1S/C19H25ClN4.2ClH/c1-3-24(4-2)11-10-21-18-12-15-7-5-6-14-8-9-16(20)13-17(14)19(15)23-22-18;;/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,22);2*1H
InChIKeyWQRJYHSWAQVYQB-UHFFFAOYSA-N
XLogP4.88
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride (CID 70357400) is N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride is CCN(CC)CCNc1cc2c(nn1)-c1cc(Cl)ccc1CCC2.Cl.Cl.
What is the InChIKey of N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The InChIKey is WQRJYHSWAQVYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4.2ClH/c1-3-24(4-2)11-10-21-18-12-15-7-5-6-14-8-9-16(20)13-17(14)19(15)23-22-18;;/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,22);2*1H.
What are the key properties of N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride?
N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride has a molecular weight of 417.81 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(14-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-N',N'-diethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 70357400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).