1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol

C19H46N4O5 — CID 88740283

IUPAC1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol
SMILESCC(O)CC(N)(CC(C)O)C(N)(CC(C)O)CC(C)O.CC(O)CNCCN
InChIInChI=1S/C14H32N2O4.C5H14N2O/c1-9(17)5-13(15,6-10(2)18)14(16,7-11(3)19)8-12(4)20;1-5(8)4-7-3-2-6/h9-12,17-20H,5-8,15-16H2,1-4H3;5,7-8H,2-4,6H2,1H3
InChIKeyJTGVMLWJGGNSIQ-UHFFFAOYSA-N
MW410.60 g/mol
LogP-1.62
Rot. Bonds13

About 1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol

1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol (PubChem CID 88740283) has the molecular formula C19H46N4O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is 1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol.

Molecular Properties

Compound Name1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol
PubChem CID88740283
Molecular FormulaC19H46N4O5
Molecular Weight410.60 g/mol
Exact Mass410.35
IUPAC Name1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol
SMILESCC(O)CC(N)(CC(C)O)C(N)(CC(C)O)CC(C)O.CC(O)CNCCN
InChIInChI=1S/C14H32N2O4.C5H14N2O/c1-9(17)5-13(15,6-10(2)18)14(16,7-11(3)19)8-12(4)20;1-5(8)4-7-3-2-6/h9-12,17-20H,5-8,15-16H2,1-4H3;5,7-8H,2-4,6H2,1H3
InChIKeyJTGVMLWJGGNSIQ-UHFFFAOYSA-N
XLogP-1.62
TPSA191.24 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 5-1.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol?
The IUPAC name of 1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol (CID 88740283) is 1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol.
What is the SMILES notation for 1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol?
The canonical SMILES for 1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol is CC(O)CC(N)(CC(C)O)C(N)(CC(C)O)CC(C)O.CC(O)CNCCN.
What is the InChIKey of 1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol?
The InChIKey is JTGVMLWJGGNSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N2O4.C5H14N2O/c1-9(17)5-13(15,6-10(2)18)14(16,7-11(3)19)8-12(4)20;1-5(8)4-7-3-2-6/h9-12,17-20H,5-8,15-16H2,1-4H3;5,7-8H,2-4,6H2,1H3.
What are the key properties of 1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol?
1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol has a molecular weight of 410.60 g/mol, XLogP of -1.62, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol is sourced from PubChem (CID 88740283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).