3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine

C31H53NO — CID 145170288

IUPAC3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine
SMILESCC(C)(C)CCCCCCCC1=CC(NC2C=CC(CCCCCCOC(C)(C)C)=C2)C=C1
InChIInChI=1S/C31H53NO/c1-30(2,3)22-14-10-7-8-12-16-26-18-20-28(24-26)32-29-21-19-27(25-29)17-13-9-11-15-23-33-31(4,5)6/h18-21,24-25,28-29,32H,7-17,22-23H2,1-6H3
InChIKeyXPIGWMAEJBWZFZ-UHFFFAOYSA-N
MW455.77 g/mol
LogP8.85
Rot. Bonds16

About 3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine

3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine (PubChem CID 145170288) has the molecular formula C31H53NO and a molecular weight of 455.77 g/mol. Its IUPAC name is 3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine.

Molecular Properties

Compound Name3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine
PubChem CID145170288
Molecular FormulaC31H53NO
Molecular Weight455.77 g/mol
Exact Mass455.41
IUPAC Name3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine
SMILESCC(C)(C)CCCCCCCC1=CC(NC2C=CC(CCCCCCOC(C)(C)C)=C2)C=C1
InChIInChI=1S/C31H53NO/c1-30(2,3)22-14-10-7-8-12-16-26-18-20-28(24-26)32-29-21-19-27(25-29)17-13-9-11-15-23-33-31(4,5)6/h18-21,24-25,28-29,32H,7-17,22-23H2,1-6H3
InChIKeyXPIGWMAEJBWZFZ-UHFFFAOYSA-N
XLogP8.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine?
The IUPAC name of 3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine (CID 145170288) is 3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine.
What is the SMILES notation for 3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine?
The canonical SMILES for 3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine is CC(C)(C)CCCCCCCC1=CC(NC2C=CC(CCCCCCOC(C)(C)C)=C2)C=C1.
What is the InChIKey of 3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine?
The InChIKey is XPIGWMAEJBWZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO/c1-30(2,3)22-14-10-7-8-12-16-26-18-20-28(24-26)32-29-21-19-27(25-29)17-13-9-11-15-23-33-31(4,5)6/h18-21,24-25,28-29,32H,7-17,22-23H2,1-6H3.
What are the key properties of 3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine?
3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine has a molecular weight of 455.77 g/mol, XLogP of 8.85, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,8-dimethylnonyl)-N-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]cyclopenta-2,4-dien-1-amine is sourced from PubChem (CID 145170288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).