1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol

C26H54N2O2 — CID 87201324

IUPAC1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol
SMILESCCCCCCCC(CCCCCCC)C(O)NC1CCCCCCCC1(N)CO
InChIInChI=1S/C26H54N2O2/c1-3-5-7-10-14-18-23(19-15-11-8-6-4-2)25(30)28-24-20-16-12-9-13-17-21-26(24,27)22-29/h23-25,28-30H,3-22,27H2,1-2H3
InChIKeyZACZPWBQBLJIKO-UHFFFAOYSA-N
MW426.73 g/mol
LogP6.03
Rot. Bonds16

About 1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol

1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol (PubChem CID 87201324) has the molecular formula C26H54N2O2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol.

Molecular Properties

Compound Name1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol
PubChem CID87201324
Molecular FormulaC26H54N2O2
Molecular Weight426.73 g/mol
Exact Mass426.42
IUPAC Name1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol
SMILESCCCCCCCC(CCCCCCC)C(O)NC1CCCCCCCC1(N)CO
InChIInChI=1S/C26H54N2O2/c1-3-5-7-10-14-18-23(19-15-11-8-6-4-2)25(30)28-24-20-16-12-9-13-17-21-26(24,27)22-29/h23-25,28-30H,3-22,27H2,1-2H3
InChIKeyZACZPWBQBLJIKO-UHFFFAOYSA-N
XLogP6.03
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol?
The IUPAC name of 1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol (CID 87201324) is 1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol.
What is the SMILES notation for 1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol?
The canonical SMILES for 1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol is CCCCCCCC(CCCCCCC)C(O)NC1CCCCCCCC1(N)CO.
What is the InChIKey of 1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol?
The InChIKey is ZACZPWBQBLJIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2O2/c1-3-5-7-10-14-18-23(19-15-11-8-6-4-2)25(30)28-24-20-16-12-9-13-17-21-26(24,27)22-29/h23-25,28-30H,3-22,27H2,1-2H3.
What are the key properties of 1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol?
1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol has a molecular weight of 426.73 g/mol, XLogP of 6.03, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-2-(hydroxymethyl)cyclononyl]amino]-2-heptylnonan-1-ol is sourced from PubChem (CID 87201324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).