(3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine

C19H28N5+ — CID 91036933

IUPAC(3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine
SMILESC[N+]1(c2ccccc2)C[C@@H](N)C(CNCc2ccccn2)[C@@H](N)C1
InChIInChI=1S/C19H28N5/c1-24(16-8-3-2-4-9-16)13-18(20)17(19(21)14-24)12-22-11-15-7-5-6-10-23-15/h2-10,17-19,22H,11-14,20-21H2,1H3/q+1/t17?,18-,19+,24?
InChIKeyXXVVRLZKQVIWIL-JHFJLTJKSA-N
MW326.47 g/mol
LogP1.09
Rot. Bonds5

About (3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine

(3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine (PubChem CID 91036933) has the molecular formula C19H28N5+ and a molecular weight of 326.47 g/mol. Its IUPAC name is (3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine.

Molecular Properties

Compound Name(3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine
PubChem CID91036933
Molecular FormulaC19H28N5+
Molecular Weight326.47 g/mol
Exact Mass326.23
IUPAC Name(3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine
SMILESC[N+]1(c2ccccc2)C[C@@H](N)C(CNCc2ccccn2)[C@@H](N)C1
InChIInChI=1S/C19H28N5/c1-24(16-8-3-2-4-9-16)13-18(20)17(19(21)14-24)12-22-11-15-7-5-6-10-23-15/h2-10,17-19,22H,11-14,20-21H2,1H3/q+1/t17?,18-,19+,24?
InChIKeyXXVVRLZKQVIWIL-JHFJLTJKSA-N
XLogP1.09
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine?
The IUPAC name of (3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine (CID 91036933) is (3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine.
What is the SMILES notation for (3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine?
The canonical SMILES for (3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine is C[N+]1(c2ccccc2)C[C@@H](N)C(CNCc2ccccn2)[C@@H](N)C1.
What is the InChIKey of (3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine?
The InChIKey is XXVVRLZKQVIWIL-JHFJLTJKSA-N. The full InChI is InChI=1S/C19H28N5/c1-24(16-8-3-2-4-9-16)13-18(20)17(19(21)14-24)12-22-11-15-7-5-6-10-23-15/h2-10,17-19,22H,11-14,20-21H2,1H3/q+1/t17?,18-,19+,24?.
What are the key properties of (3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine?
(3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine has a molecular weight of 326.47 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine is sourced from PubChem (CID 91036933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).