(Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C24H54N4O2 — CID 169257469

IUPAC(Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC.CC.CC.CC(=O)CC(C)(C)/C(N)=C/N(C)N.COCC12CCCN1CCC2
InChIInChI=1S/C9H19N3O.C9H17NO.3C2H6/c1-7(13)5-9(2,3)8(10)6-12(4)11;1-11-8-9-4-2-6-10(9)7-3-5-9;3*1-2/h6H,5,10-11H2,1-4H3;2-8H2,1H3;3*1-2H3/b8-6-;;;;
InChIKeyZHYBAOMOLYDMBC-SKAPHXEVSA-N
MW430.72 g/mol
LogP4.94
Rot. Bonds6

About (Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 169257469) has the molecular formula C24H54N4O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID169257469
Molecular FormulaC24H54N4O2
Molecular Weight430.72 g/mol
Exact Mass430.42
IUPAC Name(Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC.CC.CC.CC(=O)CC(C)(C)/C(N)=C/N(C)N.COCC12CCCN1CCC2
InChIInChI=1S/C9H19N3O.C9H17NO.3C2H6/c1-7(13)5-9(2,3)8(10)6-12(4)11;1-11-8-9-4-2-6-10(9)7-3-5-9;3*1-2/h6H,5,10-11H2,1-4H3;2-8H2,1H3;3*1-2H3/b8-6-;;;;
InChIKeyZHYBAOMOLYDMBC-SKAPHXEVSA-N
XLogP4.94
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.72
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168942817
8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine;ethane
CID 164878560
8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;methyl formate
CID 171786358
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;methyl N-methylcarbamate
CID 166533544
8-(prop-1-en-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170726733
ethane;(2R,8R)-2-methoxy-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164904163
2-[1-[2-(dimethylamino)-2-oxoethyl]-2-(methoxymethyl)pyrrolidin-2-yl]acetamide
CID 132962235
ethane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;2-methoxy-2-methylpropane;hydroiodide
CID 176943439
ethane;(2R,8S)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 177010029
ethane;8-(methoxymethyl)-2-methylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 164922697
tert-butyl 2-(aminomethyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 119030894
tert-butyl N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)carbamate
CID 171397407

Frequently Asked Questions

What is the IUPAC name of (Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 169257469) is (Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC.CC.CC.CC(=O)CC(C)(C)/C(N)=C/N(C)N.COCC12CCCN1CCC2.
What is the InChIKey of (Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is ZHYBAOMOLYDMBC-SKAPHXEVSA-N. The full InChI is InChI=1S/C9H19N3O.C9H17NO.3C2H6/c1-7(13)5-9(2,3)8(10)6-12(4)11;1-11-8-9-4-2-6-10(9)7-3-5-9;3*1-2/h6H,5,10-11H2,1-4H3;2-8H2,1H3;3*1-2H3/b8-6-;;;;.
What are the key properties of (Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 430.72 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-amino-6-[amino(methyl)amino]-4,4-dimethylhex-5-en-2-one;ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 169257469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).