1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate

C29H40BF4N3O4Pt — CID 11170222

IUPAC1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate
SMILESCN(C)Cc1[c-]c(CN(C)C)ccc1.F[B-](F)(F)F.O=C1OCCCC/C=C/CCCCOC(=O)c2cncc1c2.[Pt+2]
InChIInChI=1S/C17H21NO4.C12H19N2.BF4.Pt/c19-16-14-11-15(13-18-12-14)17(20)22-10-8-6-4-2-1-3-5-7-9-21-16;1-13(2)9-11-6-5-7-12(8-11)10-14(3)4;2-1(3,4)5;/h1-2,11-13H,3-10H2;5-7H,9-10H2,1-4H3;;/q;2*-1;+2/b2-1+;;;
InChIKeyGUZGBDUWNKRFIB-YOTINIEPSA-N
MW776.54 g/mol
LogP6.21
Rot. Bonds4

About 1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate

1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate (PubChem CID 11170222) has the molecular formula C29H40BF4N3O4Pt and a molecular weight of 776.54 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate
PubChem CID11170222
Molecular FormulaC29H40BF4N3O4Pt
Molecular Weight776.54 g/mol
Exact Mass776.27
IUPAC Name1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate
SMILESCN(C)Cc1[c-]c(CN(C)C)ccc1.F[B-](F)(F)F.O=C1OCCCC/C=C/CCCCOC(=O)c2cncc1c2.[Pt+2]
InChIInChI=1S/C17H21NO4.C12H19N2.BF4.Pt/c19-16-14-11-15(13-18-12-14)17(20)22-10-8-6-4-2-1-3-5-7-9-21-16;1-13(2)9-11-6-5-7-12(8-11)10-14(3)4;2-1(3,4)5;/h1-2,11-13H,3-10H2;5-7H,9-10H2,1-4H3;;/q;2*-1;+2/b2-1+;;;
InChIKeyGUZGBDUWNKRFIB-YOTINIEPSA-N
XLogP6.21
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate?
The IUPAC name of 1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate (CID 11170222) is 1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate is CN(C)Cc1[c-]c(CN(C)C)ccc1.F[B-](F)(F)F.O=C1OCCCC/C=C/CCCCOC(=O)c2cncc1c2.[Pt+2].
What is the InChIKey of 1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate?
The InChIKey is GUZGBDUWNKRFIB-YOTINIEPSA-N. The full InChI is InChI=1S/C17H21NO4.C12H19N2.BF4.Pt/c19-16-14-11-15(13-18-12-14)17(20)22-10-8-6-4-2-1-3-5-7-9-21-16;1-13(2)9-11-6-5-7-12(8-11)10-14(3)4;2-1(3,4)5;/h1-2,11-13H,3-10H2;5-7H,9-10H2,1-4H3;;/q;2*-1;+2/b2-1+;;;.
What are the key properties of 1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate?
1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate has a molecular weight of 776.54 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]benzene-2-id-1-yl]-N,N-dimethylmethanamine;(8E)-3,14-dioxa-18-azabicyclo[14.3.1]icosa-1(20),8,16,18-tetraene-2,15-dione;platinum(2+);tetrafluoroborate is sourced from PubChem (CID 11170222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).