N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline

C26H29N — CID 88988355

IUPACN-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline
SMILESCC1C=CC=C(C2=CC(C3=CCCC(N(C)c4ccccc4)=C3)=CCC2)C1
InChIInChI=1S/C26H29N/c1-20-9-6-10-21(17-20)22-11-7-12-23(18-22)24-13-8-16-26(19-24)27(2)25-14-4-3-5-15-25/h3-6,9-10,12-15,18-20H,7-8,11,16-17H2,1-2H3
InChIKeyZPWMJUGJGBMFBY-UHFFFAOYSA-N
MW355.53 g/mol
LogP6.90
Rot. Bonds4

About N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline

N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline (PubChem CID 88988355) has the molecular formula C26H29N and a molecular weight of 355.53 g/mol. Its IUPAC name is N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline.

Molecular Properties

Compound NameN-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline
PubChem CID88988355
Molecular FormulaC26H29N
Molecular Weight355.53 g/mol
Exact Mass355.23
IUPAC NameN-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline
SMILESCC1C=CC=C(C2=CC(C3=CCCC(N(C)c4ccccc4)=C3)=CCC2)C1
InChIInChI=1S/C26H29N/c1-20-9-6-10-21(17-20)22-11-7-12-23(18-22)24-13-8-16-26(19-24)27(2)25-14-4-3-5-15-25/h3-6,9-10,12-15,18-20H,7-8,11,16-17H2,1-2H3
InChIKeyZPWMJUGJGBMFBY-UHFFFAOYSA-N
XLogP6.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline?
The IUPAC name of N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline (CID 88988355) is N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline.
What is the SMILES notation for N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline?
The canonical SMILES for N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline is CC1C=CC=C(C2=CC(C3=CCCC(N(C)c4ccccc4)=C3)=CCC2)C1.
What is the InChIKey of N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline?
The InChIKey is ZPWMJUGJGBMFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N/c1-20-9-6-10-21(17-20)22-11-7-12-23(18-22)24-13-8-16-26(19-24)27(2)25-14-4-3-5-15-25/h3-6,9-10,12-15,18-20H,7-8,11,16-17H2,1-2H3.
What are the key properties of N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline?
N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline has a molecular weight of 355.53 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline is sourced from PubChem (CID 88988355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).