1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine

C25H48N2 — CID 90126668

IUPAC1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine
SMILESCCN(CC)CCCCC(C)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H48N2/c1-8-27(9-2)21-11-10-18-25(7)26-20-19-24(6)17-13-16-23(5)15-12-14-22(3)4/h14,16,19,25-26H,8-13,15,17-18,20-21H2,1-7H3/b23-16+,24-19+
InChIKeyPIEBSGPXEWLYQK-FXSINEHXSA-N
MW376.67 g/mol
LogP6.90
Rot. Bonds16

About 1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine

1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine (PubChem CID 90126668) has the molecular formula C25H48N2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine
PubChem CID90126668
Molecular FormulaC25H48N2
Molecular Weight376.67 g/mol
Exact Mass376.38
IUPAC Name1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine
SMILESCCN(CC)CCCCC(C)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H48N2/c1-8-27(9-2)21-11-10-18-25(7)26-20-19-24(6)17-13-16-23(5)15-12-14-22(3)4/h14,16,19,25-26H,8-13,15,17-18,20-21H2,1-7H3/b23-16+,24-19+
InChIKeyPIEBSGPXEWLYQK-FXSINEHXSA-N
XLogP6.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N-diethyl-2-N-(3-methylbut-2-enyl)propane-1,2-diamine
CID 106547113
ethane;(6E,10Z)-2,6,10-trimethyldodeca-2,6,10-triene
CID 143275958
1-N,1-N-diethyl-4-N-(2-methylprop-2-enyl)pentane-1,4-diamine
CID 60689920
(2E,6E)-3,7,11-trimethyl-N-[(5E)-2,6,10-trimethylundeca-5,9-dienyl]dodeca-2,6,10-trien-1-amine
CID 10431909
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
N,N-diethyl-4-methylpent-3-en-1-amine
CID 12610282
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6E,10E,14E)-2,6,10,15,18-pentamethylnonadeca-2,6,10,14-tetraene
CID 58369783
4-N-[2-(diethylamino)ethyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 43199211

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine?
The IUPAC name of 1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine (CID 90126668) is 1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine?
The canonical SMILES for 1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine is CCN(CC)CCCCC(C)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine?
The InChIKey is PIEBSGPXEWLYQK-FXSINEHXSA-N. The full InChI is InChI=1S/C25H48N2/c1-8-27(9-2)21-11-10-18-25(7)26-20-19-24(6)17-13-16-23(5)15-12-14-22(3)4/h14,16,19,25-26H,8-13,15,17-18,20-21H2,1-7H3/b23-16+,24-19+.
What are the key properties of 1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine?
1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine has a molecular weight of 376.67 g/mol, XLogP of 6.90, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine is sourced from PubChem (CID 90126668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).