3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol

C27H57FN2O3 — CID 139789265

IUPAC3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol
SMILESCCCCCCCCCCCCCCCCC(CCO)C(CCO)(CCCN)N(F)CCO
InChIInChI=1S/C27H57FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26(18-23-31)27(20-24-32,19-16-21-29)30(28)22-25-33/h26,31-33H,2-25,29H2,1H3
InChIKeyCPBXIAVUXQVYHC-UHFFFAOYSA-N
MW476.76 g/mol
LogP5.90
Rot. Bonds26

About 3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol

3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol (PubChem CID 139789265) has the molecular formula C27H57FN2O3 and a molecular weight of 476.76 g/mol. Its IUPAC name is 3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol.

Molecular Properties

Compound Name3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol
PubChem CID139789265
Molecular FormulaC27H57FN2O3
Molecular Weight476.76 g/mol
Exact Mass476.44
IUPAC Name3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol
SMILESCCCCCCCCCCCCCCCCC(CCO)C(CCO)(CCCN)N(F)CCO
InChIInChI=1S/C27H57FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26(18-23-31)27(20-24-32,19-16-21-29)30(28)22-25-33/h26,31-33H,2-25,29H2,1H3
InChIKeyCPBXIAVUXQVYHC-UHFFFAOYSA-N
XLogP5.90
TPSA89.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.76
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol?
The IUPAC name of 3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol (CID 139789265) is 3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol.
What is the SMILES notation for 3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol?
The canonical SMILES for 3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol is CCCCCCCCCCCCCCCCC(CCO)C(CCO)(CCCN)N(F)CCO.
What is the InChIKey of 3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol?
The InChIKey is CPBXIAVUXQVYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26(18-23-31)27(20-24-32,19-16-21-29)30(28)22-25-33/h26,31-33H,2-25,29H2,1H3.
What are the key properties of 3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol?
3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol has a molecular weight of 476.76 g/mol, XLogP of 5.90, 26 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-3-[fluoro(2-hydroxyethyl)amino]-4-hexadecylhexane-1,6-diol is sourced from PubChem (CID 139789265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).