methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride

C59H99Cl2N15O6 — CID 157437666

IUPACmethyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride
SMILESC1CNCCN2CCCNCCN(C1)CC2.COC(=O)c1cccc(CCl)n1.COC(=O)c1cccc(CN2CCCN3CC[NH2+]CCCN(CC3)CC2)n1.O=C(O)c1cccc(CN2CCCN3CCNCCCN(CC3)CC2)n1.[Cl-]
InChIInChI=1S/C20H33N5O2.C19H31N5O2.C12H26N4.C8H8ClNO2.ClH/c1-27-20(26)19-6-2-5-18(22-19)17-25-11-4-10-23-12-8-21-7-3-9-24(14-13-23)15-16-25;25-19(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;1-3-13-5-10-16-8-2-4-14-6-9-15(7-1)11-12-16;1-12-8(11)7-4-2-3-6(5-9)10-7;/h2,5-6,21H,3-4,7-17H2,1H3;1,4-5,20H,2-3,6-16H2,(H,25,26);13-14H,1-12H2;2-4H,5H2,1H3;1H
InChIKeyDKICFBJTQINKMT-UHFFFAOYSA-N
MW1185.45 g/mol
LogP-1.58
Rot. Bonds8

About methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride

methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride (PubChem CID 157437666) has the molecular formula C59H99Cl2N15O6 and a molecular weight of 1185.45 g/mol. Its IUPAC name is methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride.

Molecular Properties

Compound Namemethyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride
PubChem CID157437666
Molecular FormulaC59H99Cl2N15O6
Molecular Weight1185.45 g/mol
Exact Mass1183.73
IUPAC Namemethyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride
SMILESC1CNCCN2CCCNCCN(C1)CC2.COC(=O)c1cccc(CCl)n1.COC(=O)c1cccc(CN2CCCN3CC[NH2+]CCCN(CC3)CC2)n1.O=C(O)c1cccc(CN2CCCN3CCNCCCN(CC3)CC2)n1.[Cl-]
InChIInChI=1S/C20H33N5O2.C19H31N5O2.C12H26N4.C8H8ClNO2.ClH/c1-27-20(26)19-6-2-5-18(22-19)17-25-11-4-10-23-12-8-21-7-3-9-24(14-13-23)15-16-25;25-19(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;1-3-13-5-10-16-8-2-4-14-6-9-15(7-1)11-12-16;1-12-8(11)7-4-2-3-6(5-9)10-7;/h2,5-6,21H,3-4,7-17H2,1H3;1,4-5,20H,2-3,6-16H2,(H,25,26);13-14H,1-12H2;2-4H,5H2,1H3;1H
InChIKeyDKICFBJTQINKMT-UHFFFAOYSA-N
XLogP-1.58
TPSA207.19 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.45
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride with MolForge

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Related Compounds

3-Chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
CID 56599616
Piperazinium bis(6-carboxypyridine-2-carboxylate) trihydrate
CID 139070225
6-[[Bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate
CID 139136669
6-(1,8-Diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid diperchlorate
CID 139141050
(6-Carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride
CID 139151240
Carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate
CID 139153053
6-[[11-[(6-Carboxy-2-pyridinyl)methyl]-1,8-diaza-4,11-diazoniabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylic acid diperchlorate
CID 168338586
Bis(methyl 6-[6-[(6-methoxycarbonylpyridine-2-carbonyl)amino]hexylcarbamoyl]pyridine-2-carboxylate);tetrahydrate
CID 168339596
methyl 6-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]pyridine-2-carboxylate
CID 50976612
Methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate
CID 58567054
Methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate
CID 58567058
6-[[2-[(6-Carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567086

Frequently Asked Questions

What is the IUPAC name of methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride?
The IUPAC name of methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride (CID 157437666) is methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride.
What is the SMILES notation for methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride?
The canonical SMILES for methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride is C1CNCCN2CCCNCCN(C1)CC2.COC(=O)c1cccc(CCl)n1.COC(=O)c1cccc(CN2CCCN3CC[NH2+]CCCN(CC3)CC2)n1.O=C(O)c1cccc(CN2CCCN3CCNCCCN(CC3)CC2)n1.[Cl-].
What is the InChIKey of methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride?
The InChIKey is DKICFBJTQINKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.C19H31N5O2.C12H26N4.C8H8ClNO2.ClH/c1-27-20(26)19-6-2-5-18(22-19)17-25-11-4-10-23-12-8-21-7-3-9-24(14-13-23)15-16-25;25-19(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;1-3-13-5-10-16-8-2-4-14-6-9-15(7-1)11-12-16;1-12-8(11)7-4-2-3-6(5-9)10-7;/h2,5-6,21H,3-4,7-17H2,1H3;1,4-5,20H,2-3,6-16H2,(H,25,26);13-14H,1-12H2;2-4H,5H2,1H3;1H.
What are the key properties of methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride?
methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride has a molecular weight of 1185.45 g/mol, XLogP of -1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride is sourced from PubChem (CID 157437666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).