3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol

C14H34N4O4 — CID 90414405

IUPAC3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol
SMILESCC(O)N(C(C)O)C(CNCCNCCN)(C(C)O)C(C)O
InChIInChI=1S/C14H34N4O4/c1-10(19)14(11(2)20,18(12(3)21)13(4)22)9-17-8-7-16-6-5-15/h10-13,16-17,19-22H,5-9,15H2,1-4H3
InChIKeyIUFOPBPVLPJWAI-UHFFFAOYSA-N
MW322.45 g/mol
LogP-2.40
Rot. Bonds12

About 3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol

3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol (PubChem CID 90414405) has the molecular formula C14H34N4O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol.

Molecular Properties

Compound Name3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol
PubChem CID90414405
Molecular FormulaC14H34N4O4
Molecular Weight322.45 g/mol
Exact Mass322.26
IUPAC Name3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol
SMILESCC(O)N(C(C)O)C(CNCCNCCN)(C(C)O)C(C)O
InChIInChI=1S/C14H34N4O4/c1-10(19)14(11(2)20,18(12(3)21)13(4)22)9-17-8-7-16-6-5-15/h10-13,16-17,19-22H,5-9,15H2,1-4H3
InChIKeyIUFOPBPVLPJWAI-UHFFFAOYSA-N
XLogP-2.40
TPSA134.24 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 5-2.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol?
The IUPAC name of 3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol (CID 90414405) is 3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol.
What is the SMILES notation for 3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol?
The canonical SMILES for 3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol is CC(O)N(C(C)O)C(CNCCNCCN)(C(C)O)C(C)O.
What is the InChIKey of 3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol?
The InChIKey is IUFOPBPVLPJWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H34N4O4/c1-10(19)14(11(2)20,18(12(3)21)13(4)22)9-17-8-7-16-6-5-15/h10-13,16-17,19-22H,5-9,15H2,1-4H3.
What are the key properties of 3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol?
3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol has a molecular weight of 322.45 g/mol, XLogP of -2.40, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminoethylamino)ethylamino]methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol is sourced from PubChem (CID 90414405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).