N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride

C23H34Cl3N3 — CID 129318629

IUPACN'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride
SMILESCN(C)CCCN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl.Cl
InChIInChI=1S/C23H32ClN3.2ClH/c1-25(2)14-6-15-26(3)16-7-17-27-22-9-5-4-8-19(22)10-11-20-12-13-21(24)18-23(20)27;;/h4-5,8-9,12-13,18H,6-7,10-11,14-17H2,1-3H3;2*1H
InChIKeyXFHSMBDLDANLFY-UHFFFAOYSA-N
MW458.91 g/mol
LogP5.69
Rot. Bonds8

About N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride

N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride (PubChem CID 129318629) has the molecular formula C23H34Cl3N3 and a molecular weight of 458.91 g/mol. Its IUPAC name is N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride
PubChem CID129318629
Molecular FormulaC23H34Cl3N3
Molecular Weight458.91 g/mol
Exact Mass457.18
IUPAC NameN'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride
SMILESCN(C)CCCN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl.Cl
InChIInChI=1S/C23H32ClN3.2ClH/c1-25(2)14-6-15-26(3)16-7-17-27-22-9-5-4-8-19(22)10-11-20-12-13-21(24)18-23(20)27;;/h4-5,8-9,12-13,18H,6-7,10-11,14-17H2,1-3H3;2*1H
InChIKeyXFHSMBDLDANLFY-UHFFFAOYSA-N
XLogP5.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride (CID 129318629) is N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride is CN(C)CCCN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl.Cl.
What is the InChIKey of N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is XFHSMBDLDANLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3.2ClH/c1-25(2)14-6-15-26(3)16-7-17-27-22-9-5-4-8-19(22)10-11-20-12-13-21(24)18-23(20)27;;/h4-5,8-9,12-13,18H,6-7,10-11,14-17H2,1-3H3;2*1H.
What are the key properties of N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride?
N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 458.91 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 129318629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).