N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate

C18H20Cl2N4O8 — CID 139196059

IUPACN-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(NCc2cccc(CNc3cccc[nH+]3)c2)[nH+]c1
InChIInChI=1S/C18H18N4.2ClHO4/c1-3-10-19-17(8-1)21-13-15-6-5-7-16(12-15)14-22-18-9-2-4-11-20-18;2*2-1(3,4)5/h1-12H,13-14H2,(H,19,21)(H,20,22);2*(H,2,3,4,5)
InChIKeyRKGIMWQZUVNRNX-UHFFFAOYSA-N
MW491.28 g/mol
LogP-6.97
Rot. Bonds6

About N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate

N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate (PubChem CID 139196059) has the molecular formula C18H20Cl2N4O8 and a molecular weight of 491.28 g/mol. Its IUPAC name is N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate.

Molecular Properties

Compound NameN-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate
PubChem CID139196059
Molecular FormulaC18H20Cl2N4O8
Molecular Weight491.28 g/mol
Exact Mass490.07
IUPAC NameN-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(NCc2cccc(CNc3cccc[nH+]3)c2)[nH+]c1
InChIInChI=1S/C18H18N4.2ClHO4/c1-3-10-19-17(8-1)21-13-15-6-5-7-16(12-15)14-22-18-9-2-4-11-20-18;2*2-1(3,4)5/h1-12H,13-14H2,(H,19,21)(H,20,22);2*(H,2,3,4,5)
InChIKeyRKGIMWQZUVNRNX-UHFFFAOYSA-N
XLogP-6.97
TPSA236.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.28
LogP ≤ 5-6.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate
CID 139080211
2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol
CID 6950881
3-(benzylamino)benzenethiol
CID 146183965
3-[(benzylamino)methyl]benzenethiol
CID 145471607
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine
CID 20542479
[3-[(2-amino-3-chloroanilino)methyl]phenyl]methanol
CID 107231829
2-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 55204093
[3-[[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 106197097
3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride
CID 70546095
[3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 106197115
[3-[[(4-chloro-1,2,5-thiadiazol-3-yl)amino]methyl]phenyl]methanol
CID 106197129

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate?
The IUPAC name of N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate (CID 139196059) is N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate.
What is the SMILES notation for N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate?
The canonical SMILES for N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate is [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(NCc2cccc(CNc3cccc[nH+]3)c2)[nH+]c1.
What is the InChIKey of N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate?
The InChIKey is RKGIMWQZUVNRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4.2ClHO4/c1-3-10-19-17(8-1)21-13-15-6-5-7-16(12-15)14-22-18-9-2-4-11-20-18;2*2-1(3,4)5/h1-12H,13-14H2,(H,19,21)(H,20,22);2*(H,2,3,4,5).
What are the key properties of N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate?
N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate has a molecular weight of 491.28 g/mol, XLogP of -6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine diperchlorate is sourced from PubChem (CID 139196059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).