1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol

C24H51NO4 — CID 18980528

IUPAC1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol
SMILESCCCCC(C)CCCCCCCCCCCOCC(O)CN(CCO)CCO
InChIInChI=1S/C24H51NO4/c1-3-4-14-23(2)15-12-10-8-6-5-7-9-11-13-20-29-22-24(28)21-25(16-18-26)17-19-27/h23-24,26-28H,3-22H2,1-2H3
InChIKeyXVNPIOBQWOVLTA-UHFFFAOYSA-N
MW417.68 g/mol
LogP4.38
Rot. Bonds23

About 1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol

1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol (PubChem CID 18980528) has the molecular formula C24H51NO4 and a molecular weight of 417.68 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol
PubChem CID18980528
Molecular FormulaC24H51NO4
Molecular Weight417.68 g/mol
Exact Mass417.38
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol
SMILESCCCCC(C)CCCCCCCCCCCOCC(O)CN(CCO)CCO
InChIInChI=1S/C24H51NO4/c1-3-4-14-23(2)15-12-10-8-6-5-7-9-11-13-20-29-22-24(28)21-25(16-18-26)17-19-27/h23-24,26-28H,3-22H2,1-2H3
InChIKeyXVNPIOBQWOVLTA-UHFFFAOYSA-N
XLogP4.38
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.68
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol (CID 18980528) is 1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol is CCCCC(C)CCCCCCCCCCCOCC(O)CN(CCO)CCO.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol?
The InChIKey is XVNPIOBQWOVLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51NO4/c1-3-4-14-23(2)15-12-10-8-6-5-7-9-11-13-20-29-22-24(28)21-25(16-18-26)17-19-27/h23-24,26-28H,3-22H2,1-2H3.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol?
1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol has a molecular weight of 417.68 g/mol, XLogP of 4.38, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-(12-methylhexadecoxy)propan-2-ol is sourced from PubChem (CID 18980528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).