N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine

C30H40F2N2 — CID 156797784

IUPACN-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine
SMILESC=CNC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=C)NC2=C(F)CCC(C)=C2F)=C1C
InChIInChI=1S/C30H40F2N2/c1-9-33-27-17-18-30(7,8)25(24(27)6)15-13-20(2)11-10-12-21(3)19-23(5)34-29-26(31)16-14-22(4)28(29)32/h9-13,15,19,27,33-34H,1,5,14,16-18H2,2-4,6-8H3/b12-10+,15-13+,20-11+,21-19+
InChIKeyPAITZSKGEWAXKV-BBBVQPRYSA-N
MW466.66 g/mol
LogP8.55
Rot. Bonds9

About N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine

N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine (PubChem CID 156797784) has the molecular formula C30H40F2N2 and a molecular weight of 466.66 g/mol. Its IUPAC name is N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine
PubChem CID156797784
Molecular FormulaC30H40F2N2
Molecular Weight466.66 g/mol
Exact Mass466.32
IUPAC NameN-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine
SMILESC=CNC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=C)NC2=C(F)CCC(C)=C2F)=C1C
InChIInChI=1S/C30H40F2N2/c1-9-33-27-17-18-30(7,8)25(24(27)6)15-13-20(2)11-10-12-21(3)19-23(5)34-29-26(31)16-14-22(4)28(29)32/h9-13,15,19,27,33-34H,1,5,14,16-18H2,2-4,6-8H3/b12-10+,15-13+,20-11+,21-19+
InChIKeyPAITZSKGEWAXKV-BBBVQPRYSA-N
XLogP8.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine (CID 156797784) is N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine is C=CNC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=C)NC2=C(F)CCC(C)=C2F)=C1C.
What is the InChIKey of N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is PAITZSKGEWAXKV-BBBVQPRYSA-N. The full InChI is InChI=1S/C30H40F2N2/c1-9-33-27-17-18-30(7,8)25(24(27)6)15-13-20(2)11-10-12-21(3)19-23(5)34-29-26(31)16-14-22(4)28(29)32/h9-13,15,19,27,33-34H,1,5,14,16-18H2,2-4,6-8H3/b12-10+,15-13+,20-11+,21-19+.
What are the key properties of N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine?
N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 466.66 g/mol, XLogP of 8.55, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 156797784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).