6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine

C29H50N2 — CID 67788911

IUPAC6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine
SMILESCCCCCC(CC1C=CC=CC1(C)N(CC)CC)C1C=CC=CC1(C)N(CC)CC
InChIInChI=1S/C29H50N2/c1-8-13-14-19-25(27-21-16-18-23-29(27,7)31(11-4)12-5)24-26-20-15-17-22-28(26,6)30(9-2)10-3/h15-18,20-23,25-27H,8-14,19,24H2,1-7H3
InChIKeyGIYIPIMXLPTHND-UHFFFAOYSA-N
MW426.73 g/mol
LogP7.26
Rot. Bonds13

About 6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine

6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine (PubChem CID 67788911) has the molecular formula C29H50N2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine
PubChem CID67788911
Molecular FormulaC29H50N2
Molecular Weight426.73 g/mol
Exact Mass426.40
IUPAC Name6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine
SMILESCCCCCC(CC1C=CC=CC1(C)N(CC)CC)C1C=CC=CC1(C)N(CC)CC
InChIInChI=1S/C29H50N2/c1-8-13-14-19-25(27-21-16-18-23-29(27,7)31(11-4)12-5)24-26-20-15-17-22-28(26,6)30(9-2)10-3/h15-18,20-23,25-27H,8-14,19,24H2,1-7H3
InChIKeyGIYIPIMXLPTHND-UHFFFAOYSA-N
XLogP7.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 57.26
H-Bond Donors ≤ 50
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 6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine (CID 67788911) is 6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine is CCCCCC(CC1C=CC=CC1(C)N(CC)CC)C1C=CC=CC1(C)N(CC)CC.
What is the InChIKey of 6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is GIYIPIMXLPTHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2/c1-8-13-14-19-25(27-21-16-18-23-29(27,7)31(11-4)12-5)24-26-20-15-17-22-28(26,6)30(9-2)10-3/h15-18,20-23,25-27H,8-14,19,24H2,1-7H3.
What are the key properties of 6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine?
6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 426.73 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 67788911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).