3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine

C22H27BrN2 — CID 21483802

IUPAC3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCC/N=C1\c2ccccc2CCc2c(Br)cccc21
InChIInChI=1S/C22H27BrN2/c1-3-25(4-2)16-8-15-24-22-18-10-6-5-9-17(18)13-14-19-20(22)11-7-12-21(19)23/h5-7,9-12H,3-4,8,13-16H2,1-2H3/b24-22+
InChIKeyIWYYLUFNVGZCSQ-ZNTNEXAZSA-N
MW399.38 g/mol
LogP5.12
Rot. Bonds6

About 3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine

3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine (PubChem CID 21483802) has the molecular formula C22H27BrN2 and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine
PubChem CID21483802
Molecular FormulaC22H27BrN2
Molecular Weight399.38 g/mol
Exact Mass398.14
IUPAC Name3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCC/N=C1\c2ccccc2CCc2c(Br)cccc21
InChIInChI=1S/C22H27BrN2/c1-3-25(4-2)16-8-15-24-22-18-10-6-5-9-17(18)13-14-19-20(22)11-7-12-21(19)23/h5-7,9-12H,3-4,8,13-16H2,1-2H3/b24-22+
InChIKeyIWYYLUFNVGZCSQ-ZNTNEXAZSA-N
XLogP5.12
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine (CID 21483802) is 3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine is CCN(CC)CCC/N=C1\c2ccccc2CCc2c(Br)cccc21.
What is the InChIKey of 3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine?
The InChIKey is IWYYLUFNVGZCSQ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C22H27BrN2/c1-3-25(4-2)16-8-15-24-22-18-10-6-5-9-17(18)13-14-19-20(22)11-7-12-21(19)23/h5-7,9-12H,3-4,8,13-16H2,1-2H3/b24-22+.
What are the key properties of 3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine?
3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine has a molecular weight of 399.38 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 21483802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).