12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione

C26H50N4O3 — CID 161048784

IUPAC12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione
SMILESCCCCCCC1CC(=O)CC(CCCCNC)CC(=O)NC(CCCCNC)CC(=O)N1
InChIInChI=1S/C26H50N4O3/c1-4-5-6-7-13-22-19-24(31)17-21(12-8-10-15-27-2)18-25(32)30-23(20-26(33)29-22)14-9-11-16-28-3/h21-23,27-28H,4-20H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyUBVVIPSGWBHZQV-UHFFFAOYSA-N
MW466.71 g/mol
LogP3.47
Rot. Bonds15

About 12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione

12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione (PubChem CID 161048784) has the molecular formula C26H50N4O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is 12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione.

Molecular Properties

Compound Name12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione
PubChem CID161048784
Molecular FormulaC26H50N4O3
Molecular Weight466.71 g/mol
Exact Mass466.39
IUPAC Name12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione
SMILESCCCCCCC1CC(=O)CC(CCCCNC)CC(=O)NC(CCCCNC)CC(=O)N1
InChIInChI=1S/C26H50N4O3/c1-4-5-6-7-13-22-19-24(31)17-21(12-8-10-15-27-2)18-25(32)30-23(20-26(33)29-22)14-9-11-16-28-3/h21-23,27-28H,4-20H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyUBVVIPSGWBHZQV-UHFFFAOYSA-N
XLogP3.47
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.71
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tridecylcyclohexane-1,3-dione
CID 71394051
4-nonylpyrrolidin-2-one
CID 143116205
4-hexylpyrrolidin-2-one
CID 18921442
4-undecylcyclopentane-1,2-dione
CID 54303237
(4S)-4-propylazetidin-2-one
CID 18603540
3-pentylcyclopentan-1-one
CID 11040911
(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
(2R,6S)-2,6-dibutylpiperidin-4-one
CID 24773544
5-[(hexylamino)methyl]pyrrolidin-2-one
CID 60727785
5-hexylazepan-3-one
CID 57136018
(2S)-6-methyl-2-nonyl-2,3-dihydro-1H-pyridin-4-one
CID 134861677

Frequently Asked Questions

What is the IUPAC name of 12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione?
The IUPAC name of 12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione (CID 161048784) is 12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione.
What is the SMILES notation for 12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione?
The canonical SMILES for 12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione is CCCCCCC1CC(=O)CC(CCCCNC)CC(=O)NC(CCCCNC)CC(=O)N1.
What is the InChIKey of 12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione?
The InChIKey is UBVVIPSGWBHZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O3/c1-4-5-6-7-13-22-19-24(31)17-21(12-8-10-15-27-2)18-25(32)30-23(20-26(33)29-22)14-9-11-16-28-3/h21-23,27-28H,4-20H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of 12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione?
12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione has a molecular weight of 466.71 g/mol, XLogP of 3.47, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hexyl-4,8-bis[4-(methylamino)butyl]-1,5-diazacyclododecane-2,6,10-trione is sourced from PubChem (CID 161048784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).