4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine

C25H46N4O — CID 171627599

IUPAC4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine
SMILESC=C(C)/C=C\C(=C/C)N1CC(=O)NC2(CCNCC2)C1.CCC(C)(C)CCN(C)C
InChIInChI=1S/C16H25N3O.C9H21N/c1-4-14(6-5-13(2)3)19-11-15(20)18-16(12-19)7-9-17-10-8-16;1-6-9(2,3)7-8-10(4)5/h4-6,17H,2,7-12H2,1,3H3,(H,18,20);6-8H2,1-5H3/b6-5-,14-4-;
InChIKeySVYGQPSTPSRASN-GQCBPKJZSA-N
MW418.67 g/mol
LogP3.95
Rot. Bonds7

About 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine

4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine (PubChem CID 171627599) has the molecular formula C25H46N4O and a molecular weight of 418.67 g/mol. Its IUPAC name is 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine.

Molecular Properties

Compound Name4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine
PubChem CID171627599
Molecular FormulaC25H46N4O
Molecular Weight418.67 g/mol
Exact Mass418.37
IUPAC Name4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine
SMILESC=C(C)/C=C\C(=C/C)N1CC(=O)NC2(CCNCC2)C1.CCC(C)(C)CCN(C)C
InChIInChI=1S/C16H25N3O.C9H21N/c1-4-14(6-5-13(2)3)19-11-15(20)18-16(12-19)7-9-17-10-8-16;1-6-9(2,3)7-8-10(4)5/h4-6,17H,2,7-12H2,1,3H3,(H,18,20);6-8H2,1-5H3/b6-5-,14-4-;
InChIKeySVYGQPSTPSRASN-GQCBPKJZSA-N
XLogP3.95
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.67
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine?
The IUPAC name of 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine (CID 171627599) is 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine.
What is the SMILES notation for 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine?
The canonical SMILES for 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine is C=C(C)/C=C\C(=C/C)N1CC(=O)NC2(CCNCC2)C1.CCC(C)(C)CCN(C)C.
What is the InChIKey of 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine?
The InChIKey is SVYGQPSTPSRASN-GQCBPKJZSA-N. The full InChI is InChI=1S/C16H25N3O.C9H21N/c1-4-14(6-5-13(2)3)19-11-15(20)18-16(12-19)7-9-17-10-8-16;1-6-9(2,3)7-8-10(4)5/h4-6,17H,2,7-12H2,1,3H3,(H,18,20);6-8H2,1-5H3/b6-5-,14-4-;.
What are the key properties of 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine?
4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine has a molecular weight of 418.67 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;N,N,3,3-tetramethylpentan-1-amine is sourced from PubChem (CID 171627599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).