[(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid

C21H31Cl2N2O7+ — CID 173127960

IUPAC[(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
SMILESNC[C@H]1CC[N+](Cc2cc(Cl)cc(Cl)c2)(C2CCOCC2)C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C17H25Cl2N2O.C4H6O6/c18-15-7-14(8-16(19)9-15)12-21(4-1-13(10-20)11-21)17-2-5-22-6-3-17;5-1(3(7)8)2(6)4(9)10/h7-9,13,17H,1-6,10-12,20H2;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/t13-,21?;/m1./s1
InChIKeyVAQOQKYEMAQZQU-CHGWFMTHSA-N
MW494.39 g/mol
LogP1.35
Rot. Bonds7

About [(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid

[(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid (PubChem CID 173127960) has the molecular formula C21H31Cl2N2O7+ and a molecular weight of 494.39 g/mol. Its IUPAC name is [(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name[(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
PubChem CID173127960
Molecular FormulaC21H31Cl2N2O7+
Molecular Weight494.39 g/mol
Exact Mass493.15
IUPAC Name[(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
SMILESNC[C@H]1CC[N+](Cc2cc(Cl)cc(Cl)c2)(C2CCOCC2)C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C17H25Cl2N2O.C4H6O6/c18-15-7-14(8-16(19)9-15)12-21(4-1-13(10-20)11-21)17-2-5-22-6-3-17;5-1(3(7)8)2(6)4(9)10/h7-9,13,17H,1-6,10-12,20H2;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/t13-,21?;/m1./s1
InChIKeyVAQOQKYEMAQZQU-CHGWFMTHSA-N
XLogP1.35
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The IUPAC name of [(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid (CID 173127960) is [(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for [(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for [(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid is NC[C@H]1CC[N+](Cc2cc(Cl)cc(Cl)c2)(C2CCOCC2)C1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of [(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The InChIKey is VAQOQKYEMAQZQU-CHGWFMTHSA-N. The full InChI is InChI=1S/C17H25Cl2N2O.C4H6O6/c18-15-7-14(8-16(19)9-15)12-21(4-1-13(10-20)11-21)17-2-5-22-6-3-17;5-1(3(7)8)2(6)4(9)10/h7-9,13,17H,1-6,10-12,20H2;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/t13-,21?;/m1./s1.
What are the key properties of [(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
[(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid has a molecular weight of 494.39 g/mol, XLogP of 1.35, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 173127960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).