dihexyl 6-amino-6-(5-aminopentyl)undecanedioate

C28H56N2O4 — CID 175790808

IUPACdihexyl 6-amino-6-(5-aminopentyl)undecanedioate
SMILESCCCCCCOC(=O)CCCCC(N)(CCCCCN)CCCCC(=O)OCCCCCC
InChIInChI=1S/C28H56N2O4/c1-3-5-7-16-24-33-26(31)18-10-13-21-28(30,20-12-9-15-23-29)22-14-11-19-27(32)34-25-17-8-6-4-2/h3-25,29-30H2,1-2H3
InChIKeyGFVXHXBSKFATBK-UHFFFAOYSA-N
MW484.77 g/mol
LogP6.57
Rot. Bonds25

About dihexyl 6-amino-6-(5-aminopentyl)undecanedioate

dihexyl 6-amino-6-(5-aminopentyl)undecanedioate (PubChem CID 175790808) has the molecular formula C28H56N2O4 and a molecular weight of 484.77 g/mol. Its IUPAC name is dihexyl 6-amino-6-(5-aminopentyl)undecanedioate.

Molecular Properties

Compound Namedihexyl 6-amino-6-(5-aminopentyl)undecanedioate
PubChem CID175790808
Molecular FormulaC28H56N2O4
Molecular Weight484.77 g/mol
Exact Mass484.42
IUPAC Namedihexyl 6-amino-6-(5-aminopentyl)undecanedioate
SMILESCCCCCCOC(=O)CCCCC(N)(CCCCCN)CCCCC(=O)OCCCCCC
InChIInChI=1S/C28H56N2O4/c1-3-5-7-16-24-33-26(31)18-10-13-21-28(30,20-12-9-15-23-29)22-14-11-19-27(32)34-25-17-8-6-4-2/h3-25,29-30H2,1-2H3
InChIKeyGFVXHXBSKFATBK-UHFFFAOYSA-N
XLogP6.57
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 56.57
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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Related Compounds

pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982
dodecyl 4-aminobutanoate
CID 71385737
butyl 7-aminoheptanoate
CID 20502898
pentyl 4-aminobutanoate
CID 14697328
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904

Frequently Asked Questions

What is the IUPAC name of dihexyl 6-amino-6-(5-aminopentyl)undecanedioate?
The IUPAC name of dihexyl 6-amino-6-(5-aminopentyl)undecanedioate (CID 175790808) is dihexyl 6-amino-6-(5-aminopentyl)undecanedioate.
What is the SMILES notation for dihexyl 6-amino-6-(5-aminopentyl)undecanedioate?
The canonical SMILES for dihexyl 6-amino-6-(5-aminopentyl)undecanedioate is CCCCCCOC(=O)CCCCC(N)(CCCCCN)CCCCC(=O)OCCCCCC.
What is the InChIKey of dihexyl 6-amino-6-(5-aminopentyl)undecanedioate?
The InChIKey is GFVXHXBSKFATBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O4/c1-3-5-7-16-24-33-26(31)18-10-13-21-28(30,20-12-9-15-23-29)22-14-11-19-27(32)34-25-17-8-6-4-2/h3-25,29-30H2,1-2H3.
What are the key properties of dihexyl 6-amino-6-(5-aminopentyl)undecanedioate?
dihexyl 6-amino-6-(5-aminopentyl)undecanedioate has a molecular weight of 484.77 g/mol, XLogP of 6.57, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 6-amino-6-(5-aminopentyl)undecanedioate is sourced from PubChem (CID 175790808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).