3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol

C32H68N4O — CID 89345127

IUPAC3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol
SMILESCCC(C)(CC)NCCCCC(C)(CC)NC/C=C\CNC(C)(CC)CCCCNC(C)(CC)CCO
InChIInChI=1S/C32H68N4O/c1-10-29(6,11-2)33-24-17-15-21-30(7,12-3)34-26-19-20-27-35-31(8,13-4)22-16-18-25-36-32(9,14-5)23-28-37/h19-20,33-37H,10-18,21-28H2,1-9H3/b20-19-
InChIKeyHJWZETXXVFTOPU-VXPUYCOJSA-N
MW524.92 g/mol
LogP6.71
Rot. Bonds25

About 3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol

3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol (PubChem CID 89345127) has the molecular formula C32H68N4O and a molecular weight of 524.92 g/mol. Its IUPAC name is 3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol
PubChem CID89345127
Molecular FormulaC32H68N4O
Molecular Weight524.92 g/mol
Exact Mass524.54
IUPAC Name3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol
SMILESCCC(C)(CC)NCCCCC(C)(CC)NC/C=C\CNC(C)(CC)CCCCNC(C)(CC)CCO
InChIInChI=1S/C32H68N4O/c1-10-29(6,11-2)33-24-17-15-21-30(7,12-3)34-26-19-20-27-35-31(8,13-4)22-16-18-25-36-32(9,14-5)23-28-37/h19-20,33-37H,10-18,21-28H2,1-9H3/b20-19-
InChIKeyHJWZETXXVFTOPU-VXPUYCOJSA-N
XLogP6.71
TPSA68.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 56.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol with MolForge

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Related Compounds

3-methyl-3-(4,4,4-trifluorobutylamino)pentan-1-ol
CID 106175291
3-(3-methoxypropylamino)-3-methylpentan-1-ol
CID 103950077
3-methyl-3-(octylamino)pentane-1,5-diol
CID 54557477
3-(3-hydroxybutylamino)-3-methylpentan-1-ol
CID 106175110
3-[(1-hydroxy-3-methylpentan-3-yl)amino]propanoic acid
CID 106175375
N-[(3R)-3-methylhexan-3-yl]dodecan-1-amine
CID 163587964
2-(hexylamino)-2-methylbutan-1-ol
CID 64550569
3-methyl-3-[2-(1-methylpyrazol-4-yl)ethylamino]pentan-1-ol
CID 106175780
N-heptyl-5-methylnonan-5-amine
CID 126560493
2-(6-hydroxyhexylamino)-2-methylpropane-1,3-diol
CID 103873312
methyl 2-[(1-hydroxy-3-methylpentan-3-yl)amino]acetate
CID 103774810
2-(2-hydroxyethylamino)-2-methylhexan-1-ol
CID 146587998

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol?
The IUPAC name of 3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol (CID 89345127) is 3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol.
What is the SMILES notation for 3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol?
The canonical SMILES for 3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol is CCC(C)(CC)NCCCCC(C)(CC)NC/C=C\CNC(C)(CC)CCCCNC(C)(CC)CCO.
What is the InChIKey of 3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol?
The InChIKey is HJWZETXXVFTOPU-VXPUYCOJSA-N. The full InChI is InChI=1S/C32H68N4O/c1-10-29(6,11-2)33-24-17-15-21-30(7,12-3)34-26-19-20-27-35-31(8,13-4)22-16-18-25-36-32(9,14-5)23-28-37/h19-20,33-37H,10-18,21-28H2,1-9H3/b20-19-.
What are the key properties of 3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol?
3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol has a molecular weight of 524.92 g/mol, XLogP of 6.71, 25 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[5-methyl-5-[[(Z)-4-[[3-methyl-7-(3-methylpentan-3-ylamino)heptan-3-yl]amino]but-2-enyl]amino]heptyl]amino]pentan-1-ol is sourced from PubChem (CID 89345127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).