[5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid

C11H29BN4O2 — CID 88577022

IUPAC[5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid
SMILESNCCN(CCN)CCC(N)CCCCB(O)O
InChIInChI=1S/C11H29BN4O2/c13-6-9-16(10-7-14)8-4-11(15)3-1-2-5-12(17)18/h11,17-18H,1-10,13-15H2
InChIKeyZHZBSNADSKMWNT-UHFFFAOYSA-N
MW260.19 g/mol
LogP-1.43
Rot. Bonds12

About [5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid

[5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid (PubChem CID 88577022) has the molecular formula C11H29BN4O2 and a molecular weight of 260.19 g/mol. Its IUPAC name is [5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid.

Molecular Properties

Compound Name[5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid
PubChem CID88577022
Molecular FormulaC11H29BN4O2
Molecular Weight260.19 g/mol
Exact Mass260.24
IUPAC Name[5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid
SMILESNCCN(CCN)CCC(N)CCCCB(O)O
InChIInChI=1S/C11H29BN4O2/c13-6-9-16(10-7-14)8-4-11(15)3-1-2-5-12(17)18/h11,17-18H,1-10,13-15H2
InChIKeyZHZBSNADSKMWNT-UHFFFAOYSA-N
XLogP-1.43
TPSA121.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 5-1.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide
CID 158457842
(5-amino-8-methoxyoctyl)boronic acid
CID 88577036
1-N,1-N-di(nonyl)decane-1,3,10-triamine
CID 156535844
1-N-(3-aminopropyl)-1-N-[2-[2-[bis(3-aminopropyl)amino]ethylamino]ethyl]hexane-1,3,6-triamine
CID 174924471
butylboronic acid;(6S)-heptane-1,6-diamine
CID 145219482
pentacosane-1,13,25-triamine
CID 174653759
octane-1,4,8-triamine
CID 18544198
(5-amino-9-phenylnonyl)boronic acid;carbon dioxide
CID 158139635
1-N,1-N-bis(2-aminoethyl)butane-1,2,4-triamine
CID 87276093
4-aminononane-1,9-diol
CID 54004768
[(1R)-1,5-diaminopentyl]boronic acid
CID 5287803
tridecane-1,4,7,10,13-pentamine
CID 86224803

Frequently Asked Questions

What is the IUPAC name of [5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid?
The IUPAC name of [5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid (CID 88577022) is [5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid.
What is the SMILES notation for [5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid?
The canonical SMILES for [5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid is NCCN(CCN)CCC(N)CCCCB(O)O.
What is the InChIKey of [5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid?
The InChIKey is ZHZBSNADSKMWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H29BN4O2/c13-6-9-16(10-7-14)8-4-11(15)3-1-2-5-12(17)18/h11,17-18H,1-10,13-15H2.
What are the key properties of [5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid?
[5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid has a molecular weight of 260.19 g/mol, XLogP of -1.43, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid is sourced from PubChem (CID 88577022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).