N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride

C49H52Cl3FN10O5 — CID 157366366

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride
SMILESC.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2ccc3c(cc(Cl)c[n+]3[O-])c2)c1.Cc1cc(N)nc(C)c1N.Cl.O=C(O)c1ccnc(Cc2ccc3c(cc(Cl)c[n+]3[O-])c2)c1.[2H]CF
InChIInChI=1S/C24H22ClN5O2.C16H11ClN2O3.C7H11N3.CH3F.CH4.ClH/c1-14-7-23(26)29-15(2)21(14)12-28-24(31)17-5-6-27-20(11-17)9-16-3-4-22-18(8-16)10-19(25)13-30(22)32;17-13-7-12-5-10(1-2-15(12)19(22)9-13)6-14-8-11(16(20)21)3-4-18-14;1-4-3-6(8)10-5(2)7(4)9;1-2;;/h3-8,10-11,13H,9,12H2,1-2H3,(H2,26,29)(H,28,31);1-5,7-9H,6H2,(H,20,21);3H,9H2,1-2H3,(H2,8,10);1H3;1H4;1H/i;;;1D;;
InChIKeyJAUPSBYNVHJJJJ-DLWAKCFRSA-N
MW987.38 g/mol
LogP8.95
Rot. Bonds8

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride (PubChem CID 157366366) has the molecular formula C49H52Cl3FN10O5 and a molecular weight of 987.38 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride
PubChem CID157366366
Molecular FormulaC49H52Cl3FN10O5
Molecular Weight987.38 g/mol
Exact Mass985.32
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride
SMILESC.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2ccc3c(cc(Cl)c[n+]3[O-])c2)c1.Cc1cc(N)nc(C)c1N.Cl.O=C(O)c1ccnc(Cc2ccc3c(cc(Cl)c[n+]3[O-])c2)c1.[2H]CF
InChIInChI=1S/C24H22ClN5O2.C16H11ClN2O3.C7H11N3.CH3F.CH4.ClH/c1-14-7-23(26)29-15(2)21(14)12-28-24(31)17-5-6-27-20(11-17)9-16-3-4-22-18(8-16)10-19(25)13-30(22)32;17-13-7-12-5-10(1-2-15(12)19(22)9-13)6-14-8-11(16(20)21)3-4-18-14;1-4-3-6(8)10-5(2)7(4)9;1-2;;/h3-8,10-11,13H,9,12H2,1-2H3,(H2,26,29)(H,28,31);1-5,7-9H,6H2,(H,20,21);3H,9H2,1-2H3,(H2,8,10);1H3;1H4;1H/i;;;1D;;
InChIKeyJAUPSBYNVHJJJJ-DLWAKCFRSA-N
XLogP8.95
TPSA249.90 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.38
LogP ≤ 58.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride with MolForge

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Related Compounds

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CID 118665282
US10023557, Example 96
CID 118665320
US10023557, Example 212
CID 124181946
US10308637, Example 209
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US10023557, Example 277
CID 124182400
US10023557, Example 210
CID 124182880
US10023557, Example 224
CID 124182897
US10023557, Example 219
CID 126501514
US10023557, Example 220
CID 126501515

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride (CID 157366366) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride is C.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2ccc3c(cc(Cl)c[n+]3[O-])c2)c1.Cc1cc(N)nc(C)c1N.Cl.O=C(O)c1ccnc(Cc2ccc3c(cc(Cl)c[n+]3[O-])c2)c1.[2H]CF.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride?
The InChIKey is JAUPSBYNVHJJJJ-DLWAKCFRSA-N. The full InChI is InChI=1S/C24H22ClN5O2.C16H11ClN2O3.C7H11N3.CH3F.CH4.ClH/c1-14-7-23(26)29-15(2)21(14)12-28-24(31)17-5-6-27-20(11-17)9-16-3-4-22-18(8-16)10-19(25)13-30(22)32;17-13-7-12-5-10(1-2-15(12)19(22)9-13)6-14-8-11(16(20)21)3-4-18-14;1-4-3-6(8)10-5(2)7(4)9;1-2;;/h3-8,10-11,13H,9,12H2,1-2H3,(H2,26,29)(H,28,31);1-5,7-9H,6H2,(H,20,21);3H,9H2,1-2H3,(H2,8,10);1H3;1H4;1H/i;;;1D;;.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride has a molecular weight of 987.38 g/mol, XLogP of 8.95, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride is sourced from PubChem (CID 157366366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).