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

C34H35NO — CID 23563794

IUPACN-(2-benzhydryloxyethyl)-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
SMILESCN(CCC=C1c2ccccc2CCc2ccccc21)CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35NO/c1-35(25-26-36-34(29-15-4-2-5-16-29)30-17-6-3-7-18-30)24-12-21-33-31-19-10-8-13-27(31)22-23-28-14-9-11-20-32(28)33/h2-11,13-21,34H,12,22-26H2,1H3
InChIKeyNBJUQQXFTMQPGJ-UHFFFAOYSA-N
MW473.66 g/mol
LogP7.34
Rot. Bonds9

About 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

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 (PubChem CID 23563794) has the molecular formula C34H35NO and a molecular weight of 473.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2-benzhydryloxyethyl)-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
PubChem CID23563794
Molecular FormulaC34H35NO
Molecular Weight473.66 g/mol
Exact Mass473.27
IUPAC NameN-(2-benzhydryloxyethyl)-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
SMILESCN(CCC=C1c2ccccc2CCc2ccccc21)CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35NO/c1-35(25-26-36-34(29-15-4-2-5-16-29)30-17-6-3-7-18-30)24-12-21-33-31-19-10-8-13-27(31)22-23-28-14-9-11-20-32(28)33/h2-11,13-21,34H,12,22-26H2,1H3
InChIKeyNBJUQQXFTMQPGJ-UHFFFAOYSA-N
XLogP7.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCC=C1c2ccccc2CCc2ccccc21)CCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is NBJUQQXFTMQPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO/c1-35(25-26-36-34(29-15-4-2-5-16-29)30-17-6-3-7-18-30)24-12-21-33-31-19-10-8-13-27(31)22-23-28-14-9-11-20-32(28)33/h2-11,13-21,34H,12,22-26H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 473.66 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23563794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).