(5-amino-9-phenylnonyl)boronic acid;carbon dioxide

C16H26BNO4 — CID 158139635

IUPAC(5-amino-9-phenylnonyl)boronic acid;carbon dioxide
SMILESNC(CCCCB(O)O)CCCCc1ccccc1.O=C=O
InChIInChI=1S/C15H26BNO2.CO2/c17-15(12-6-7-13-16(18)19)11-5-4-10-14-8-2-1-3-9-14;2-1-3/h1-3,8-9,15,18-19H,4-7,10-13,17H2;
InChIKeyFTTXMYHSTBNMNV-UHFFFAOYSA-N
MW307.20 g/mol
LogP1.79
Rot. Bonds10

About (5-amino-9-phenylnonyl)boronic acid;carbon dioxide

(5-amino-9-phenylnonyl)boronic acid;carbon dioxide (PubChem CID 158139635) has the molecular formula C16H26BNO4 and a molecular weight of 307.20 g/mol. Its IUPAC name is (5-amino-9-phenylnonyl)boronic acid;carbon dioxide.

Molecular Properties

Compound Name(5-amino-9-phenylnonyl)boronic acid;carbon dioxide
PubChem CID158139635
Molecular FormulaC16H26BNO4
Molecular Weight307.20 g/mol
Exact Mass307.20
IUPAC Name(5-amino-9-phenylnonyl)boronic acid;carbon dioxide
SMILESNC(CCCCB(O)O)CCCCc1ccccc1.O=C=O
InChIInChI=1S/C15H26BNO2.CO2/c17-15(12-6-7-13-16(18)19)11-5-4-10-14-8-2-1-3-9-14;2-1-3/h1-3,8-9,15,18-19H,4-7,10-13,17H2;
InChIKeyFTTXMYHSTBNMNV-UHFFFAOYSA-N
XLogP1.79
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

15-phenylpentadecane-1,1-diol
CID 139927269
[5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide
CID 159962758
2-amino-7-phenylheptanoic acid
CID 85132413
(2R)-2-amino-5-phenylpentan-1-ol
CID 20677771
2-(8-phenyloctyl)propanedioic acid
CID 20544236
7-phenylheptane-1,4-diamine
CID 174860311
(2S)-2-amino-5-phenylpentane-1-thiol
CID 87877101
1-phenyloctan-4-amine
CID 79413314
2-hydroxy-8-phenyloctanamide
CID 66822616
(1-amino-3-phenylpropyl)boronic acid
CID 129319387
6-phenylhexane-1,4-diamine
CID 23163544
methyl 2-amino-6-phenylhexanoate
CID 76830671

Frequently Asked Questions

What is the IUPAC name of (5-amino-9-phenylnonyl)boronic acid;carbon dioxide?
The IUPAC name of (5-amino-9-phenylnonyl)boronic acid;carbon dioxide (CID 158139635) is (5-amino-9-phenylnonyl)boronic acid;carbon dioxide.
What is the SMILES notation for (5-amino-9-phenylnonyl)boronic acid;carbon dioxide?
The canonical SMILES for (5-amino-9-phenylnonyl)boronic acid;carbon dioxide is NC(CCCCB(O)O)CCCCc1ccccc1.O=C=O.
What is the InChIKey of (5-amino-9-phenylnonyl)boronic acid;carbon dioxide?
The InChIKey is FTTXMYHSTBNMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BNO2.CO2/c17-15(12-6-7-13-16(18)19)11-5-4-10-14-8-2-1-3-9-14;2-1-3/h1-3,8-9,15,18-19H,4-7,10-13,17H2;.
What are the key properties of (5-amino-9-phenylnonyl)boronic acid;carbon dioxide?
(5-amino-9-phenylnonyl)boronic acid;carbon dioxide has a molecular weight of 307.20 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-9-phenylnonyl)boronic acid;carbon dioxide is sourced from PubChem (CID 158139635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).