1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol

C30H64N2O4 — CID 87743534

IUPAC1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol
SMILESCCCCCCCC(O)N(C(O)CCCCCCC)N(C(O)CCCCCC)C(O)CCCCCC
InChIInChI=1S/C30H64N2O4/c1-5-9-13-17-21-25-29(35)32(30(36)26-22-18-14-10-6-2)31(27(33)23-19-15-11-7-3)28(34)24-20-16-12-8-4/h27-30,33-36H,5-26H2,1-4H3
InChIKeyNDNATJBUNXGJHA-UHFFFAOYSA-N
MW516.85 g/mol
LogP7.44
Rot. Bonds27

About 1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol

1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol (PubChem CID 87743534) has the molecular formula C30H64N2O4 and a molecular weight of 516.85 g/mol. Its IUPAC name is 1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol.

Molecular Properties

Compound Name1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol
PubChem CID87743534
Molecular FormulaC30H64N2O4
Molecular Weight516.85 g/mol
Exact Mass516.49
IUPAC Name1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol
SMILESCCCCCCCC(O)N(C(O)CCCCCCC)N(C(O)CCCCCC)C(O)CCCCCC
InChIInChI=1S/C30H64N2O4/c1-5-9-13-17-21-25-29(35)32(30(36)26-22-18-14-10-6-2)31(27(33)23-19-15-11-7-3)28(34)24-20-16-12-8-4/h27-30,33-36H,5-26H2,1-4H3
InChIKeyNDNATJBUNXGJHA-UHFFFAOYSA-N
XLogP7.44
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.85
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(dimethylamino)pentadecan-1-ol
CID 87151804
1-[1-hydroxyoctyl(methyl)amino]octan-1-ol
CID 57193649
1-[ethyl(hydroxy)amino]heptan-1-ol
CID 174750340
(7R)-hexatriacontan-7-ol
CID 88529159
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
nonacosane-7,20-diol
CID 174949468
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400

Frequently Asked Questions

What is the IUPAC name of 1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol?
The IUPAC name of 1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol (CID 87743534) is 1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol.
What is the SMILES notation for 1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol?
The canonical SMILES for 1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol is CCCCCCCC(O)N(C(O)CCCCCCC)N(C(O)CCCCCC)C(O)CCCCCC.
What is the InChIKey of 1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol?
The InChIKey is NDNATJBUNXGJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64N2O4/c1-5-9-13-17-21-25-29(35)32(30(36)26-22-18-14-10-6-2)31(27(33)23-19-15-11-7-3)28(34)24-20-16-12-8-4/h27-30,33-36H,5-26H2,1-4H3.
What are the key properties of 1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol?
1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol has a molecular weight of 516.85 g/mol, XLogP of 7.44, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[bis(1-hydroxyheptyl)amino]-(1-hydroxyoctyl)amino]octan-1-ol is sourced from PubChem (CID 87743534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).