1-[bis(2-aminoethyl)amino]octadecan-2-ol

C22H49N3O — CID 18332266

IUPAC1-[bis(2-aminoethyl)amino]octadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(O)CN(CCN)CCN
InChIInChI=1S/C22H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)21-25(19-17-23)20-18-24/h22,26H,2-21,23-24H2,1H3
InChIKeyQTUQSPDNSAVZNP-UHFFFAOYSA-N
MW371.65 g/mol
LogP4.44
Rot. Bonds21

About 1-[bis(2-aminoethyl)amino]octadecan-2-ol

1-[bis(2-aminoethyl)amino]octadecan-2-ol (PubChem CID 18332266) has the molecular formula C22H49N3O and a molecular weight of 371.65 g/mol. Its IUPAC name is 1-[bis(2-aminoethyl)amino]octadecan-2-ol.

Molecular Properties

Compound Name1-[bis(2-aminoethyl)amino]octadecan-2-ol
PubChem CID18332266
Molecular FormulaC22H49N3O
Molecular Weight371.65 g/mol
Exact Mass371.39
IUPAC Name1-[bis(2-aminoethyl)amino]octadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(O)CN(CCN)CCN
InChIInChI=1S/C22H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)21-25(19-17-23)20-18-24/h22,26H,2-21,23-24H2,1H3
InChIKeyQTUQSPDNSAVZNP-UHFFFAOYSA-N
XLogP4.44
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.65
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-aminoethyl)amino]octadecan-2-ol?
The IUPAC name of 1-[bis(2-aminoethyl)amino]octadecan-2-ol (CID 18332266) is 1-[bis(2-aminoethyl)amino]octadecan-2-ol.
What is the SMILES notation for 1-[bis(2-aminoethyl)amino]octadecan-2-ol?
The canonical SMILES for 1-[bis(2-aminoethyl)amino]octadecan-2-ol is CCCCCCCCCCCCCCCCC(O)CN(CCN)CCN.
What is the InChIKey of 1-[bis(2-aminoethyl)amino]octadecan-2-ol?
The InChIKey is QTUQSPDNSAVZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)21-25(19-17-23)20-18-24/h22,26H,2-21,23-24H2,1H3.
What are the key properties of 1-[bis(2-aminoethyl)amino]octadecan-2-ol?
1-[bis(2-aminoethyl)amino]octadecan-2-ol has a molecular weight of 371.65 g/mol, XLogP of 4.44, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-aminoethyl)amino]octadecan-2-ol is sourced from PubChem (CID 18332266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).