calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate

C22H27CaClN2O8 — CID 69305247

IUPACcalcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILESCN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C16H19ClN2.C6H10O8.Ca/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h3-9,11,15H,10,12H2,1-2H3;1-4,7-10H,(H,11,12)(H,13,14);/q;;+2/p-2/t;1-,2-,3-,4+;/m.0./s1
InChIKeyKHTFALSVCXRXIH-VGOMBLBXSA-L
MW523.00 g/mol
LogP-2.63
Rot. Bonds10

About calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate

calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate (PubChem CID 69305247) has the molecular formula C22H27CaClN2O8 and a molecular weight of 523.00 g/mol. Its IUPAC name is calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate.

Molecular Properties

Compound Namecalcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
PubChem CID69305247
Molecular FormulaC22H27CaClN2O8
Molecular Weight523.00 g/mol
Exact Mass522.11
IUPAC Namecalcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILESCN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C16H19ClN2.C6H10O8.Ca/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h3-9,11,15H,10,12H2,1-2H3;1-4,7-10H,(H,11,12)(H,13,14);/q;;+2/p-2/t;1-,2-,3-,4+;/m.0./s1
InChIKeyKHTFALSVCXRXIH-VGOMBLBXSA-L
XLogP-2.63
TPSA177.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 5-2.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid
CID 69128691
4-(4-chlorophenyl)-N,N-dimethyl-4-pyridin-2-ylbutan-1-amine
CID 90681228
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid
CID 169436384
(3R)-3-(4-chlorophenyl)-3-pyridin-2-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 131708765
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
CID 6328079
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 52949763
(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 6433334
ethyl 4-[3-(dimethylamino)-1-pyridin-2-ylpropyl]benzoate
CID 10222746
3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione
CID 53235529
[2-(4-chlorophenyl)-2-pyridin-2-ylethyl]carbamic acid
CID 155128689
bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate
CID 123133599
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 56841616

Frequently Asked Questions

What is the IUPAC name of calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The IUPAC name of calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate (CID 69305247) is calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate.
What is the SMILES notation for calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The canonical SMILES for calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate is CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The InChIKey is KHTFALSVCXRXIH-VGOMBLBXSA-L. The full InChI is InChI=1S/C16H19ClN2.C6H10O8.Ca/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h3-9,11,15H,10,12H2,1-2H3;1-4,7-10H,(H,11,12)(H,13,14);/q;;+2/p-2/t;1-,2-,3-,4+;/m.0./s1.
What are the key properties of calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate has a molecular weight of 523.00 g/mol, XLogP of -2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate is sourced from PubChem (CID 69305247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).