2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine

C13H28N4O — CID 166644701

IUPAC2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine
SMILESCC(C)C(=O)CC(C)(C)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C13H28N4O/c1-9(2)10(18)8-13(3,4)11(14)6-5-7-17-12(15)16/h9,11H,5-8,14H2,1-4H3,(H4,15,16,17)/t11-/m0/s1
InChIKeyZCHAUPBCTGEBBI-NSHDSACASA-N
MW256.39 g/mol
LogP1.01
Rot. Bonds8

About 2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine

2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine (PubChem CID 166644701) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine
PubChem CID166644701
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine
SMILESCC(C)C(=O)CC(C)(C)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C13H28N4O/c1-9(2)10(18)8-13(3,4)11(14)6-5-7-17-12(15)16/h9,11H,5-8,14H2,1-4H3,(H4,15,16,17)/t11-/m0/s1
InChIKeyZCHAUPBCTGEBBI-NSHDSACASA-N
XLogP1.01
TPSA107.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
2-(5-amino-4-oxohexyl)guanidine
CID 91573450
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
2-[(4S)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]guanidine
CID 153423260
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041
2-[(4R)-4-amino-6-methyl-5-oxoheptyl]guanidine;2-[(4S)-4-amino-6-methyl-5-oxoheptyl]guanidine;2-[(3R)-3-amino-5-methyl-4-oxohexyl]guanidine;2-[(3S)-3-amino-5-methyl-4-oxohexyl]guanidine;2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine
CID 160566673
ethane;2-(4-methylpentyl)guanidine
CID 170602256
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl fluoride
CID 54568309

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine?
The IUPAC name of 2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine (CID 166644701) is 2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine?
The canonical SMILES for 2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine is CC(C)C(=O)CC(C)(C)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine?
The InChIKey is ZCHAUPBCTGEBBI-NSHDSACASA-N. The full InChI is InChI=1S/C13H28N4O/c1-9(2)10(18)8-13(3,4)11(14)6-5-7-17-12(15)16/h9,11H,5-8,14H2,1-4H3,(H4,15,16,17)/t11-/m0/s1.
What are the key properties of 2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine?
2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine has a molecular weight of 256.39 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine is sourced from PubChem (CID 166644701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).