8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride

C12H32Cl2N6 — CID 66995276

IUPAC8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride
SMILESCCCC1N[13CH2]CC[13CH2]N[15NH][13CH](N)[13CH2][13CH2][13CH](N)[15NH]1.Cl.Cl
InChIInChI=1S/C12H30N6.2ClH/c1-2-5-12-15-8-3-4-9-16-18-11(14)7-6-10(13)17-12;;/h10-12,15-18H,2-9,13-14H2,1H3;2*1H/i6+1,7+1,8+1,9+1,10+1,11+1,17+1,18+1;;
InChIKeyZZYCPEKPFSWETH-DZNMUCLTSA-N
MW339.28 g/mol
LogP0.37
Rot. Bonds2

About 8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride

8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride (PubChem CID 66995276) has the molecular formula C12H32Cl2N6 and a molecular weight of 339.28 g/mol. Its IUPAC name is 8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride.

Molecular Properties

Compound Name8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride
PubChem CID66995276
Molecular FormulaC12H32Cl2N6
Molecular Weight339.28 g/mol
Exact Mass338.22
IUPAC Name8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride
SMILESCCCC1N[13CH2]CC[13CH2]N[15NH][13CH](N)[13CH2][13CH2][13CH](N)[15NH]1.Cl.Cl
InChIInChI=1S/C12H30N6.2ClH/c1-2-5-12-15-8-3-4-9-16-18-11(14)7-6-10(13)17-12;;/h10-12,15-18H,2-9,13-14H2,1H3;2*1H/i6+1,7+1,8+1,9+1,10+1,11+1,17+1,18+1;;
InChIKeyZZYCPEKPFSWETH-DZNMUCLTSA-N
XLogP0.37
TPSA100.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.28
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

Butylamino-3-propylamino-3-propylamine
CID 54118560
N-butyl-N',N'-diethyl-1-hydrazinylbutane-1,4-diamine
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1-N-[1-[bis(methylamino)amino]propyl]-1-N',1-N'-bis(methylamino)propane-1,1-diamine
CID 87650281
1-N',1-N'-diethyl-1-N-methylpropane-1,1-diamine;1-methyl-2-propylhydrazine
CID 88031006
1-[2-(dimethylamino)-2-propylhydrazinyl]-N-propylpropan-1-amine
CID 88287911
N-[1-[methylamino(propyl)amino]propyl]butan-1-amine
CID 88694951
N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine
CID 130344584
1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine
CID 141071771
Bis(1-aminobutyl)-bis(butylamino)azanium
CID 146408315
1-N'-butyl-1-[diethylamino(methyl)amino]-1-N-methylbutane-1,1-diamine
CID 152012912
1-Aminobutyl-bis(butylamino)-(butylaminomethyl)azanium
CID 153157071
[Amino-(dimethylamino)-(methylamino)methyl]-[1-(diethylamino)-1-(dipropylamino)ethyl]-(ethylamino)-methylazanium
CID 154033718

Frequently Asked Questions

What is the IUPAC name of 8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride?
The IUPAC name of 8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride (CID 66995276) is 8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride.
What is the SMILES notation for 8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride?
The canonical SMILES for 8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride is CCCC1N[13CH2]CC[13CH2]N[15NH][13CH](N)[13CH2][13CH2][13CH](N)[15NH]1.Cl.Cl.
What is the InChIKey of 8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride?
The InChIKey is ZZYCPEKPFSWETH-DZNMUCLTSA-N. The full InChI is InChI=1S/C12H30N6.2ClH/c1-2-5-12-15-8-3-4-9-16-18-11(14)7-6-10(13)17-12;;/h10-12,15-18H,2-9,13-14H2,1H3;2*1H/i6+1,7+1,8+1,9+1,10+1,11+1,17+1,18+1;;.
What are the key properties of 8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride?
8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride has a molecular weight of 339.28 g/mol, XLogP of 0.37, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride is sourced from PubChem (CID 66995276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).