6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate

C19H33Cl2N5O10 — CID 139141050

IUPAC6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate
SMILESO=C(O)c1cccc(C[NH+]2CCC[N@@]3CC[NH2+]CCC[N@](CC3)CC2)n1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H31N5O2.2ClHO4/c25-19(26)18-5-1-4-17(21-18)16-24-10-3-9-22-11-7-20-6-2-8-23(13-12-22)14-15-24;2*2-1(3,4)5/h1,4-5,20H,2-3,6-16H2,(H,25,26);2*(H,2,3,4,5)
InChIKeyYCHGWBMUVWHJJB-UHFFFAOYSA-N
MW562.40 g/mol
LogP-11.37
Rot. Bonds3

About 6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate

6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate (PubChem CID 139141050) has the molecular formula C19H33Cl2N5O10 and a molecular weight of 562.40 g/mol. Its IUPAC name is 6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate.

Molecular Properties

Compound Name6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate
PubChem CID139141050
Molecular FormulaC19H33Cl2N5O10
Molecular Weight562.40 g/mol
Exact Mass561.16
IUPAC Name6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate
SMILESO=C(O)c1cccc(C[NH+]2CCC[N@@]3CC[NH2+]CCC[N@](CC3)CC2)n1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H31N5O2.2ClHO4/c25-19(26)18-5-1-4-17(21-18)16-24-10-3-9-22-11-7-20-6-2-8-23(13-12-22)14-15-24;2*2-1(3,4)5/h1,4-5,20H,2-3,6-16H2,(H,25,26);2*(H,2,3,4,5)
InChIKeyYCHGWBMUVWHJJB-UHFFFAOYSA-N
XLogP-11.37
TPSA262.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.40
LogP ≤ 5-11.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate with MolForge

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Related Compounds

6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
6-(Methylcarbamoyl)pyridine-2-carboxylic acid
CID 43558273
6-(Pyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558255
4-(Methylamino)pyridine-2,6-dicarboxylic acid
CID 23422804
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
6-[[Carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 101447146
6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164617954
6-[[[(1S)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164628260
6-(Phenylcarbamoyl)pyridine-2-carboxylic acid
CID 43558257
6-(Cyclohexylcarbamoyl)pyridine-2-carboxylic acid
CID 43558256
6-[(Propan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 43558264
6-(2-Methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 43558270

Frequently Asked Questions

What is the IUPAC name of 6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate?
The IUPAC name of 6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate (CID 139141050) is 6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate.
What is the SMILES notation for 6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate?
The canonical SMILES for 6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate is O=C(O)c1cccc(C[NH+]2CCC[N@@]3CC[NH2+]CCC[N@](CC3)CC2)n1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate?
The InChIKey is YCHGWBMUVWHJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.2ClHO4/c25-19(26)18-5-1-4-17(21-18)16-24-10-3-9-22-11-7-20-6-2-8-23(13-12-22)14-15-24;2*2-1(3,4)5/h1,4-5,20H,2-3,6-16H2,(H,25,26);2*(H,2,3,4,5).
What are the key properties of 6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate?
6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate has a molecular weight of 562.40 g/mol, XLogP of -11.37, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate is sourced from PubChem (CID 139141050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).