N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine

C16H26BN5 — CID 4663662

IUPACN,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine
SMILESCCC[B-]1(CCC)N=C(N(C)C)Nc2[nH]c3ccccc3[n+]21
InChIInChI=1S/C16H26BN5/c1-5-11-17(12-6-2)20-16(21(3)4)19-15-18-13-9-7-8-10-14(13)22(15)17/h7-10,18H,5-6,11-12H2,1-4H3,(H,19,20)
InChIKeyVGGVDZUMTCSYPC-UHFFFAOYSA-N
MW299.23 g/mol
LogP2.91
Rot. Bonds4

About N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine

N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine (PubChem CID 4663662) has the molecular formula C16H26BN5 and a molecular weight of 299.23 g/mol. Its IUPAC name is N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine.

Molecular Properties

Compound NameN,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine
PubChem CID4663662
Molecular FormulaC16H26BN5
Molecular Weight299.23 g/mol
Exact Mass299.23
IUPAC NameN,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine
SMILESCCC[B-]1(CCC)N=C(N(C)C)Nc2[nH]c3ccccc3[n+]21
InChIInChI=1S/C16H26BN5/c1-5-11-17(12-6-2)20-16(21(3)4)19-15-18-13-9-7-8-10-14(13)22(15)17/h7-10,18H,5-6,11-12H2,1-4H3,(H,19,20)
InChIKeyVGGVDZUMTCSYPC-UHFFFAOYSA-N
XLogP2.91
TPSA47.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine?
The IUPAC name of N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine (CID 4663662) is N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine.
What is the SMILES notation for N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine?
The canonical SMILES for N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine is CCC[B-]1(CCC)N=C(N(C)C)Nc2[nH]c3ccccc3[n+]21.
What is the InChIKey of N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine?
The InChIKey is VGGVDZUMTCSYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN5/c1-5-11-17(12-6-2)20-16(21(3)4)19-15-18-13-9-7-8-10-14(13)22(15)17/h7-10,18H,5-6,11-12H2,1-4H3,(H,19,20).
What are the key properties of N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine?
N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine has a molecular weight of 299.23 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine is sourced from PubChem (CID 4663662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).