N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide

C26H28BrN — CID 10203224

IUPACN-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide
SMILESBr.CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccccc1
InChIInChI=1S/C26H27N.BrH/c1-27(20-21-10-3-2-4-11-21)19-9-16-26-24-14-7-5-12-22(24)17-18-23-13-6-8-15-25(23)26;/h2-8,10-16H,9,17-20H2,1H3;1H
InChIKeyYQEMVPSPBVJCRR-UHFFFAOYSA-N
MW434.42 g/mol
LogP6.32
Rot. Bonds5

About N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide

N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide (PubChem CID 10203224) has the molecular formula C26H28BrN and a molecular weight of 434.42 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide
PubChem CID10203224
Molecular FormulaC26H28BrN
Molecular Weight434.42 g/mol
Exact Mass433.14
IUPAC NameN-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide
SMILESBr.CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccccc1
InChIInChI=1S/C26H27N.BrH/c1-27(20-21-10-3-2-4-11-21)19-9-16-26-24-14-7-5-12-22(24)17-18-23-13-6-8-15-25(23)26;/h2-8,10-16H,9,17-20H2,1H3;1H
InChIKeyYQEMVPSPBVJCRR-UHFFFAOYSA-N
XLogP6.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]nitrous amide
CID 165459181
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 3689961
N-(2-benzhydryloxyethyl)-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 23563794
N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4637627
2,2,2-trifluoro-N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]acetamide
CID 550548
2-[(2E)-2-[3-(dimethylamino)propylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetic acid;hydrochloride
CID 67167676
(3Z)-3-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 146488072
(3E)-3-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 90474628
[4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium
CID 59364535

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide?
The IUPAC name of N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide (CID 10203224) is N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide.
What is the SMILES notation for N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide?
The canonical SMILES for N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide is Br.CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide?
The InChIKey is YQEMVPSPBVJCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N.BrH/c1-27(20-21-10-3-2-4-11-21)19-9-16-26-24-14-7-5-12-22(24)17-18-23-13-6-8-15-25(23)26;/h2-8,10-16H,9,17-20H2,1H3;1H.
What are the key properties of N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide?
N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide has a molecular weight of 434.42 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide is sourced from PubChem (CID 10203224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).