N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+)

C26H32N6Zr — CID 139151045

IUPACN,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+)
SMILESCN(CCN(C)Cc1ccc[n-]1)Cc1ccc[n-]1.[NH-]c1ccccc1.[NH-]c1ccccc1.[Zr+4]
InChIInChI=1S/C14H20N4.2C6H6N.Zr/c1-17(11-13-5-3-7-15-13)9-10-18(2)12-14-6-4-8-16-14;2*7-6-4-2-1-3-5-6;/h3-8H,9-12H2,1-2H3;2*1-5,7H;/q-2;2*-1;+4
InChIKeyYWLRSGUMGXXRFQ-UHFFFAOYSA-N
MW519.81 g/mol
LogP5.90
Rot. Bonds7

About N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+)

N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+) (PubChem CID 139151045) has the molecular formula C26H32N6Zr and a molecular weight of 519.81 g/mol. Its IUPAC name is N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+).

Molecular Properties

Compound NameN,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+)
PubChem CID139151045
Molecular FormulaC26H32N6Zr
Molecular Weight519.81 g/mol
Exact Mass518.17
IUPAC NameN,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+)
SMILESCN(CCN(C)Cc1ccc[n-]1)Cc1ccc[n-]1.[NH-]c1ccccc1.[NH-]c1ccccc1.[Zr+4]
InChIInChI=1S/C14H20N4.2C6H6N.Zr/c1-17(11-13-5-3-7-15-13)9-10-18(2)12-14-6-4-8-16-14;2*7-6-4-2-1-3-5-6;/h3-8H,9-12H2,1-2H3;2*1-5,7H;/q-2;2*-1;+4
InChIKeyYWLRSGUMGXXRFQ-UHFFFAOYSA-N
XLogP5.90
TPSA82.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+) with MolForge

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Related Compounds

benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)
CID 139063490
Bis{2-[(phenylimino)methyl]-1H-pyrrol-1-ido}palladium(II)
CID 139084966
bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;lanthanum(3+)
CID 139109034
bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+)
CID 139109035
Ti(2-iminoimidazolinide)(tpa)
CID 139130009
[Zr(N2NN')(NMe2)2]
CID 139132885
Hf(dpma)2.CH2Cl2
CID 139133386
Molybdenum;hexakis(oxygen(2-));bis(1-(pyridin-2-ylmethyl)-1,4,7-triazonane);hexahydrate
CID 139133551
[di(pyrrolyl-alpha-methyl)methylamine]Bis(dimethylamido)titanium(IV)
CID 139133593
bis(dimethylazanide);N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;zirconium(4+)
CID 139151044
bis(dimethylazanide);N-methylmethanamine;N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine;molybdenum(4+)
CID 139184964
Bis{2-[(phenylimino)ethyl]-1H-pyrrol-1-ido-\ kappa^2^N,N'}nickel(II)
CID 168307969

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+)?
The IUPAC name of N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+) (CID 139151045) is N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+).
What is the SMILES notation for N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+)?
The canonical SMILES for N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+) is CN(CCN(C)Cc1ccc[n-]1)Cc1ccc[n-]1.[NH-]c1ccccc1.[NH-]c1ccccc1.[Zr+4].
What is the InChIKey of N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+)?
The InChIKey is YWLRSGUMGXXRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4.2C6H6N.Zr/c1-17(11-13-5-3-7-15-13)9-10-18(2)12-14-6-4-8-16-14;2*7-6-4-2-1-3-5-6;/h3-8H,9-12H2,1-2H3;2*1-5,7H;/q-2;2*-1;+4.
What are the key properties of N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+)?
N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+) has a molecular weight of 519.81 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+) is sourced from PubChem (CID 139151045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).