calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene

C49H61CaCl2NO10S3+2 — CID 160829250

IUPACcalcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2C(C)C.CC(C)S(=O)(=O)O.CC(C)S(=O)(=O)O.Cc1ccccc1.O=S(=O)([O-])c1cccc2ccccc12.[Ca+2]
InChIInChI=1S/C26H30Cl2NO.C10H8O3S.C7H8.2C3H8O3S.Ca/c1-5-13-26(4)15-22(19-7-6-8-21(28)14-19)24(18-9-11-20(27)12-10-18)29-23(17(2)3)16-30-25(26)29;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-7-5-3-2-4-6-7;2*1-3(2)7(4,5)6;/h5-12,14,17,22-24H,1,13,15-16H2,2-4H3;1-7H,(H,11,12,13);2-6H,1H3;2*3H,1-2H3,(H,4,5,6);/q+1;;;;;+2/p-1/t22-,23-,24-,26+;;;;;/m1...../s1
InChIKeyNTBSQAFTMVHPSR-VOYJLZDTSA-M
MW1031.21 g/mol
LogP11.19
Rot. Bonds8

About calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene

calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene (PubChem CID 160829250) has the molecular formula C49H61CaCl2NO10S3+2 and a molecular weight of 1031.21 g/mol. Its IUPAC name is calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene.

Molecular Properties

Compound Namecalcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene
PubChem CID160829250
Molecular FormulaC49H61CaCl2NO10S3+2
Molecular Weight1031.21 g/mol
Exact Mass1029.24
IUPAC Namecalcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2C(C)C.CC(C)S(=O)(=O)O.CC(C)S(=O)(=O)O.Cc1ccccc1.O=S(=O)([O-])c1cccc2ccccc12.[Ca+2]
InChIInChI=1S/C26H30Cl2NO.C10H8O3S.C7H8.2C3H8O3S.Ca/c1-5-13-26(4)15-22(19-7-6-8-21(28)14-19)24(18-9-11-20(27)12-10-18)29-23(17(2)3)16-30-25(26)29;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-7-5-3-2-4-6-7;2*1-3(2)7(4,5)6;/h5-12,14,17,22-24H,1,13,15-16H2,2-4H3;1-7H,(H,11,12,13);2-6H,1H3;2*3H,1-2H3,(H,4,5,6);/q+1;;;;;+2/p-1/t22-,23-,24-,26+;;;;;/m1...../s1
InChIKeyNTBSQAFTMVHPSR-VOYJLZDTSA-M
XLogP11.19
TPSA178.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.21
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene?
The IUPAC name of calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene (CID 160829250) is calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene.
What is the SMILES notation for calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene?
The canonical SMILES for calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2C(C)C.CC(C)S(=O)(=O)O.CC(C)S(=O)(=O)O.Cc1ccccc1.O=S(=O)([O-])c1cccc2ccccc12.[Ca+2].
What is the InChIKey of calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene?
The InChIKey is NTBSQAFTMVHPSR-VOYJLZDTSA-M. The full InChI is InChI=1S/C26H30Cl2NO.C10H8O3S.C7H8.2C3H8O3S.Ca/c1-5-13-26(4)15-22(19-7-6-8-21(28)14-19)24(18-9-11-20(27)12-10-18)29-23(17(2)3)16-30-25(26)29;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-7-5-3-2-4-6-7;2*1-3(2)7(4,5)6;/h5-12,14,17,22-24H,1,13,15-16H2,2-4H3;1-7H,(H,11,12,13);2-6H,1H3;2*3H,1-2H3,(H,4,5,6);/q+1;;;;;+2/p-1/t22-,23-,24-,26+;;;;;/m1...../s1.
What are the key properties of calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene?
calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene has a molecular weight of 1031.21 g/mol, XLogP of 11.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;naphthalene-1-sulfonate;bis(propane-2-sulfonic acid);toluene is sourced from PubChem (CID 160829250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).