6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine

C21H29BN4 — CID 3748170

IUPAC6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine
SMILESCCC[B-]1(CCC)N=C(C)NC(Nc2ccccc2)=[N+]1c1ccccc1
InChIInChI=1S/C21H29BN4/c1-4-16-22(17-5-2)25-18(3)23-21(24-19-12-8-6-9-13-19)26(22)20-14-10-7-11-15-20/h6-15,24H,4-5,16-17H2,1-3H3,(H,23,25)
InChIKeySTOHKLIFCHZXHT-UHFFFAOYSA-N
MW348.30 g/mol
LogP5.08
Rot. Bonds6

About 6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine

6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine (PubChem CID 3748170) has the molecular formula C21H29BN4 and a molecular weight of 348.30 g/mol. Its IUPAC name is 6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine.

Molecular Properties

Compound Name6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine
PubChem CID3748170
Molecular FormulaC21H29BN4
Molecular Weight348.30 g/mol
Exact Mass348.25
IUPAC Name6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine
SMILESCCC[B-]1(CCC)N=C(C)NC(Nc2ccccc2)=[N+]1c1ccccc1
InChIInChI=1S/C21H29BN4/c1-4-16-22(17-5-2)25-18(3)23-21(24-19-12-8-6-9-13-19)26(22)20-14-10-7-11-15-20/h6-15,24H,4-5,16-17H2,1-3H3,(H,23,25)
InChIKeySTOHKLIFCHZXHT-UHFFFAOYSA-N
XLogP5.08
TPSA39.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.30
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine?
The IUPAC name of 6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine (CID 3748170) is 6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine.
What is the SMILES notation for 6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine?
The canonical SMILES for 6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine is CCC[B-]1(CCC)N=C(C)NC(Nc2ccccc2)=[N+]1c1ccccc1.
What is the InChIKey of 6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine?
The InChIKey is STOHKLIFCHZXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN4/c1-4-16-22(17-5-2)25-18(3)23-21(24-19-12-8-6-9-13-19)26(22)20-14-10-7-11-15-20/h6-15,24H,4-5,16-17H2,1-3H3,(H,23,25).
What are the key properties of 6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine?
6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine has a molecular weight of 348.30 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N,3-diphenyl-2,2-dipropyl-1,5-diaza-3-azonia-2-boranuidacyclohexa-3,6-dien-4-amine is sourced from PubChem (CID 3748170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).