[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium

C15H33N4O+ — CID 169301958

IUPAC[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium
SMILESCC(C)(C)N[C@@H](CCCC[NH+]=C(N)N)C(=O)C(C)(C)C
InChIInChI=1S/C15H32N4O/c1-14(2,3)12(20)11(19-15(4,5)6)9-7-8-10-18-13(16)17/h11,19H,7-10H2,1-6H3,(H4,16,17,18)/p+1/t11-/m0/s1
InChIKeyXKQQJJFWUKLPNQ-NSHDSACASA-O
MW285.46 g/mol
LogP-0.12
Rot. Bonds7

About [(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium

[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium (PubChem CID 169301958) has the molecular formula C15H33N4O+ and a molecular weight of 285.46 g/mol. Its IUPAC name is [(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium
PubChem CID169301958
Molecular FormulaC15H33N4O+
Molecular Weight285.46 g/mol
Exact Mass285.26
IUPAC Name[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium
SMILESCC(C)(C)N[C@@H](CCCC[NH+]=C(N)N)C(=O)C(C)(C)C
InChIInChI=1S/C15H32N4O/c1-14(2,3)12(20)11(19-15(4,5)6)9-7-8-10-18-13(16)17/h11,19H,7-10H2,1-6H3,(H4,16,17,18)/p+1/t11-/m0/s1
InChIKeyXKQQJJFWUKLPNQ-NSHDSACASA-O
XLogP-0.12
TPSA95.11 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
CID 138500390
(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
CID 177273327
[(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium
CID 9430167
1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one
CID 170794418
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
CID 130318731
6-amino-2-(tert-butylamino)hexanamide
CID 138534378
(4S)-4-(tert-butylamino)-2,2-dimethyl-7-morpholin-4-ylheptan-3-one
CID 176762057
4-(tert-butylamino)-6-cyclopentyl-2,2-dimethylhexan-3-one;methane
CID 161063092
7-amino-3-(tert-butylamino)heptan-2-one
CID 89488673
[(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 174314737

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium?
The IUPAC name of [(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium (CID 169301958) is [(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium is CC(C)(C)N[C@@H](CCCC[NH+]=C(N)N)C(=O)C(C)(C)C.
What is the InChIKey of [(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium?
The InChIKey is XKQQJJFWUKLPNQ-NSHDSACASA-O. The full InChI is InChI=1S/C15H32N4O/c1-14(2,3)12(20)11(19-15(4,5)6)9-7-8-10-18-13(16)17/h11,19H,7-10H2,1-6H3,(H4,16,17,18)/p+1/t11-/m0/s1.
What are the key properties of [(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium?
[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium has a molecular weight of 285.46 g/mol, XLogP of -0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 169301958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).