N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine

C26H48N2 — CID 145196080

IUPACN-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine
SMILESC=C/C=C(\C=C)C1CCCC(N(CC)CCN(CC)CC(C)(C)CC)CCC1
InChIInChI=1S/C26H48N2/c1-8-15-23(9-2)24-16-13-18-25(19-14-17-24)28(12-5)21-20-27(11-4)22-26(6,7)10-3/h8-9,15,24-25H,1-2,10-14,16-22H2,3-7H3/b23-15+
InChIKeyISOPOQXYUOLGCF-HZHRSRAPSA-N
MW388.68 g/mol
LogP6.70
Rot. Bonds12

About N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine

N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine (PubChem CID 145196080) has the molecular formula C26H48N2 and a molecular weight of 388.68 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine
PubChem CID145196080
Molecular FormulaC26H48N2
Molecular Weight388.68 g/mol
Exact Mass388.38
IUPAC NameN-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine
SMILESC=C/C=C(\C=C)C1CCCC(N(CC)CCN(CC)CC(C)(C)CC)CCC1
InChIInChI=1S/C26H48N2/c1-8-15-23(9-2)24-16-13-18-25(19-14-17-24)28(12-5)21-20-27(11-4)22-26(6,7)10-3/h8-9,15,24-25H,1-2,10-14,16-22H2,3-7H3/b23-15+
InChIKeyISOPOQXYUOLGCF-HZHRSRAPSA-N
XLogP6.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-N-[2-[(4Z)-8-fluoro-3-methyl-2-(2-methylpropyl)cyclonona-2,4,8-trien-1-yl]ethyl]-1-N,1-N,2-N-trimethylbutane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine?
The IUPAC name of N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine (CID 145196080) is N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine.
What is the SMILES notation for N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine?
The canonical SMILES for N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine is C=C/C=C(\C=C)C1CCCC(N(CC)CCN(CC)CC(C)(C)CC)CCC1.
What is the InChIKey of N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine?
The InChIKey is ISOPOQXYUOLGCF-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H48N2/c1-8-15-23(9-2)24-16-13-18-25(19-14-17-24)28(12-5)21-20-27(11-4)22-26(6,7)10-3/h8-9,15,24-25H,1-2,10-14,16-22H2,3-7H3/b23-15+.
What are the key properties of N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine?
N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine has a molecular weight of 388.68 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine is sourced from PubChem (CID 145196080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).