3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal

C27H55NO15 — CID 171541647

IUPAC3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
SMILESO=CCCOCCOCCOCCOCCOCCOCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO
InChIInChI=1S/C27H55NO15/c29-5-1-8-38-10-12-40-14-16-42-18-19-43-17-15-41-13-11-39-9-4-28(20-24(34)26(36)22(32)2-6-30)21-25(35)27(37)23(33)3-7-31/h5,22-27,30-37H,1-4,6-21H2
InChIKeyPKKSVHKUAWQGBD-UHFFFAOYSA-N
MW633.73 g/mol
LogP-4.09
Rot. Bonds33

About 3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal

3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal (PubChem CID 171541647) has the molecular formula C27H55NO15 and a molecular weight of 633.73 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
PubChem CID171541647
Molecular FormulaC27H55NO15
Molecular Weight633.73 g/mol
Exact Mass633.36
IUPAC Name3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
SMILESO=CCCOCCOCCOCCOCCOCCOCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO
InChIInChI=1S/C27H55NO15/c29-5-1-8-38-10-12-40-14-16-42-18-19-43-17-15-41-13-11-39-9-4-28(20-24(34)26(36)22(32)2-6-30)21-25(35)27(37)23(33)3-7-31/h5,22-27,30-37H,1-4,6-21H2
InChIKeyPKKSVHKUAWQGBD-UHFFFAOYSA-N
XLogP-4.09
TPSA237.53 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 5-4.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal (CID 171541647) is 3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal is O=CCCOCCOCCOCCOCCOCCOCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal?
The InChIKey is PKKSVHKUAWQGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO15/c29-5-1-8-38-10-12-40-14-16-42-18-19-43-17-15-41-13-11-39-9-4-28(20-24(34)26(36)22(32)2-6-30)21-25(35)27(37)23(33)3-7-31/h5,22-27,30-37H,1-4,6-21H2.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal?
3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal has a molecular weight of 633.73 g/mol, XLogP of -4.09, 33 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal is sourced from PubChem (CID 171541647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).