2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

C18H38Cl2N2O4 — CID 45260907

IUPAC2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCOC(=O)C[C@H](CN)CC(C)C.Cl.Cl
InChIInChI=1S/C18H36N2O4.2ClH/c1-13(2)7-15(11-19)9-17(21)23-5-6-24-18(22)10-16(12-20)8-14(3)4;;/h13-16H,5-12,19-20H2,1-4H3;2*1H/t15-,16+;;
InChIKeyWZEFZPKFGOQHSW-TYIJTUDGSA-N
MW417.42 g/mol
LogP2.94
Rot. Bonds13

About 2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (PubChem CID 45260907) has the molecular formula C18H38Cl2N2O4 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.

Molecular Properties

Compound Name2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
PubChem CID45260907
Molecular FormulaC18H38Cl2N2O4
Molecular Weight417.42 g/mol
Exact Mass416.22
IUPAC Name2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCOC(=O)C[C@H](CN)CC(C)C.Cl.Cl
InChIInChI=1S/C18H36N2O4.2ClH/c1-13(2)7-15(11-19)9-17(21)23-5-6-24-18(22)10-16(12-20)8-14(3)4;;/h13-16H,5-12,19-20H2,1-4H3;2*1H/t15-,16+;;
InChIKeyWZEFZPKFGOQHSW-TYIJTUDGSA-N
XLogP2.94
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The IUPAC name of 2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (CID 45260907) is 2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.
What is the SMILES notation for 2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The canonical SMILES for 2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is CC(C)C[C@H](CN)CC(=O)OCCOC(=O)C[C@H](CN)CC(C)C.Cl.Cl.
What is the InChIKey of 2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The InChIKey is WZEFZPKFGOQHSW-TYIJTUDGSA-N. The full InChI is InChI=1S/C18H36N2O4.2ClH/c1-13(2)7-15(11-19)9-17(21)23-5-6-24-18(22)10-16(12-20)8-14(3)4;;/h13-16H,5-12,19-20H2,1-4H3;2*1H/t15-,16+;;.
What are the key properties of 2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride has a molecular weight of 417.42 g/mol, XLogP of 2.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is sourced from PubChem (CID 45260907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).