6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine

C28H48N2 — CID 91485256

IUPAC6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine
SMILESCC=C(C)C1C=CC=CC1C(CC(C)(CCCC)/C(CCCC)=N/C)N1CCCC1
InChIInChI=1S/C28H48N2/c1-7-10-18-27(29-6)28(5,19-11-8-2)22-26(30-20-14-15-21-30)25-17-13-12-16-24(25)23(4)9-3/h9,12-13,16-17,24-26H,7-8,10-11,14-15,18-22H2,1-6H3/b23-9?,29-27+
InChIKeyAQBNKOOPSQNNMC-YSPOWVKVSA-N
MW412.71 g/mol
LogP7.62
Rot. Bonds12

About 6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine

6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine (PubChem CID 91485256) has the molecular formula C28H48N2 and a molecular weight of 412.71 g/mol. Its IUPAC name is 6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine.

Molecular Properties

Compound Name6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine
PubChem CID91485256
Molecular FormulaC28H48N2
Molecular Weight412.71 g/mol
Exact Mass412.38
IUPAC Name6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine
SMILESCC=C(C)C1C=CC=CC1C(CC(C)(CCCC)/C(CCCC)=N/C)N1CCCC1
InChIInChI=1S/C28H48N2/c1-7-10-18-27(29-6)28(5,19-11-8-2)22-26(30-20-14-15-21-30)25-17-13-12-16-24(25)23(4)9-3/h9,12-13,16-17,24-26H,7-8,10-11,14-15,18-22H2,1-6H3/b23-9?,29-27+
InChIKeyAQBNKOOPSQNNMC-YSPOWVKVSA-N
XLogP7.62
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.71
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine?
The IUPAC name of 6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine (CID 91485256) is 6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine.
What is the SMILES notation for 6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine?
The canonical SMILES for 6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine is CC=C(C)C1C=CC=CC1C(CC(C)(CCCC)/C(CCCC)=N/C)N1CCCC1.
What is the InChIKey of 6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine?
The InChIKey is AQBNKOOPSQNNMC-YSPOWVKVSA-N. The full InChI is InChI=1S/C28H48N2/c1-7-10-18-27(29-6)28(5,19-11-8-2)22-26(30-20-14-15-21-30)25-17-13-12-16-24(25)23(4)9-3/h9,12-13,16-17,24-26H,7-8,10-11,14-15,18-22H2,1-6H3/b23-9?,29-27+.
What are the key properties of 6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine?
6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine has a molecular weight of 412.71 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine is sourced from PubChem (CID 91485256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).